(2S)-2-amino-N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]butanediamide;tert-butyl N-[(2S)-4-amino-1-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethylamino]-1,4-dioxobutan-2-yl]carbamate;2-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]ethanol;N'-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;2-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol

C128H179N23O10S5 — CID 159740718

IUPAC(2S)-2-amino-N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]butanediamide;tert-butyl N-[(2S)-4-amino-1-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethylamino]-1,4-dioxobutan-2-yl]carbamate;2-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]ethanol;N'-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;2-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol
SMILESCc1ccc2c(c1)N(CCCN1CCN(CCNC(=O)[C@@H](N)CC(N)=O)CC1)c1ccccc1S2.Cc1ccc2c(c1)N(CCCN1CCN(CCNC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)CC1)c1ccccc1S2.Cc1ccc2c(c1)N(CCCN1CCN(CCNCCN)CC1)c1ccccc1S2.Cc1ccc2c(c1)N(CCCN1CCN(CCOCCO)CC1)c1ccccc1S2.OCCOCCN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C31H44N6O4S.C26H36N6O2S.C24H35N5S.C24H33N3O2S.C23H31N3O2S/c1-22-10-11-27-25(20-22)37(24-8-5-6-9-26(24)42-27)14-7-13-35-16-18-36(19-17-35)15-12-33-29(39)23(21-28(32)38)34-30(40)41-31(2,3)4;1-19-7-8-24-22(17-19)32(21-5-2-3-6-23(21)35-24)11-4-10-30-13-15-31(16-14-30)12-9-29-26(34)20(27)18-25(28)33;1-20-7-8-24-22(19-20)29(21-5-2-3-6-23(21)30-24)13-4-12-27-15-17-28(18-16-27)14-11-26-10-9-25;1-20-7-8-24-22(19-20)27(21-5-2-3-6-23(21)30-24)10-4-9-25-11-13-26(14-12-25)15-17-29-18-16-28;27-17-19-28-18-16-25-14-12-24(13-15-25)10-5-11-26-20-6-1-3-8-22(20)29-23-9-4-2-7-21(23)26/h5-6,8-11,20,23H,7,12-19,21H2,1-4H3,(H2,32,38)(H,33,39)(H,34,40);2-3,5-8,17,20H,4,9-16,18,27H2,1H3,(H2,28,33)(H,29,34);2-3,5-8,19,26H,4,9-18,25H2,1H3;2-3,5-8,19,28H,4,9-18H2,1H3;1-4,6-9,27H,5,10-19H2/t23-;20-;;;/m00.../s1
InChIKeyNCKOSOGVFVXQTH-WBKKLNTPSA-N
MW2360.33 g/mol
LogP15.49
Rot. Bonds48

About (2S)-2-amino-N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]butanediamide;tert-butyl N-[(2S)-4-amino-1-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethylamino]-1,4-dioxobutan-2-yl]carbamate;2-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]ethanol;N'-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;2-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol

(2S)-2-amino-N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]butanediamide;tert-butyl N-[(2S)-4-amino-1-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethylamino]-1,4-dioxobutan-2-yl]carbamate;2-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]ethanol;N'-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;2-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol (PubChem CID 159740718) has the molecular formula C128H179N23O10S5 and a molecular weight of 2360.33 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]butanediamide;tert-butyl N-[(2S)-4-amino-1-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethylamino]-1,4-dioxobutan-2-yl]carbamate;2-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]ethanol;N'-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;2-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]butanediamide;tert-butyl N-[(2S)-4-amino-1-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethylamino]-1,4-dioxobutan-2-yl]carbamate;2-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]ethanol;N'-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;2-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol
PubChem CID159740718
Molecular FormulaC128H179N23O10S5
Molecular Weight2360.33 g/mol
Exact Mass2358.28
IUPAC Name(2S)-2-amino-N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]butanediamide;tert-butyl N-[(2S)-4-amino-1-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethylamino]-1,4-dioxobutan-2-yl]carbamate;2-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]ethanol;N'-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;2-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol
SMILESCc1ccc2c(c1)N(CCCN1CCN(CCNC(=O)[C@@H](N)CC(N)=O)CC1)c1ccccc1S2.Cc1ccc2c(c1)N(CCCN1CCN(CCNC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)CC1)c1ccccc1S2.Cc1ccc2c(c1)N(CCCN1CCN(CCNCCN)CC1)c1ccccc1S2.Cc1ccc2c(c1)N(CCCN1CCN(CCOCCO)CC1)c1ccccc1S2.OCCOCCN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C31H44N6O4S.C26H36N6O2S.C24H35N5S.C24H33N3O2S.C23H31N3O2S/c1-22-10-11-27-25(20-22)37(24-8-5-6-9-26(24)42-27)14-7-13-35-16-18-36(19-17-35)15-12-33-29(39)23(21-28(32)38)34-30(40)41-31(2,3)4;1-19-7-8-24-22(17-19)32(21-5-2-3-6-23(21)35-24)11-4-10-30-13-15-31(16-14-30)12-9-29-26(34)20(27)18-25(28)33;1-20-7-8-24-22(19-20)29(21-5-2-3-6-23(21)30-24)13-4-12-27-15-17-28(18-16-27)14-11-26-10-9-25;1-20-7-8-24-22(19-20)27(21-5-2-3-6-23(21)30-24)10-4-9-25-11-13-26(14-12-25)15-17-29-18-16-28;27-17-19-28-18-16-25-14-12-24(13-15-25)10-5-11-26-20-6-1-3-8-22(20)29-23-9-4-2-7-21(23)26/h5-6,8-11,20,23H,7,12-19,21H2,1-4H3,(H2,32,38)(H,33,39)(H,34,40);2-3,5-8,17,20H,4,9-16,18,27H2,1H3,(H2,28,33)(H,29,34);2-3,5-8,19,26H,4,9-18,25H2,1H3;2-3,5-8,19,28H,4,9-18H2,1H3;1-4,6-9,27H,5,10-19H2/t23-;20-;;;/m00.../s1
InChIKeyNCKOSOGVFVXQTH-WBKKLNTPSA-N
XLogP15.49
TPSA354.30 Ų
H-Bond Donors10
H-Bond Acceptors33
Rotatable Bonds48
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002360.33
LogP ≤ 515.49
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]butanediamide;tert-butyl N-[(2S)-4-amino-1-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethylamino]-1,4-dioxobutan-2-yl]carbamate;2-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]ethanol;N'-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;2-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol with MolForge

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Related Compounds

(2S)-2-acetamido-N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]butanediamide;2-amino-N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]acetamide;N-[2-[4-[3-[2-(dimethylsulfamoyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]acetamide;5-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]pentan-2-one;N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]-4-oxopentanamide
CID 158908898
2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethanol
CID 67474879
3-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]propane-1,2-diol
CID 160894276
N-[(2S)-2,3-dihydroxypropyl]-2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]acetamide
CID 159514763
N'-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine
CID 25010340
bis((Z)-but-2-enedioic acid);2-methyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
CID 25111881
2-[2-[4-[(2S)-3-(2-chlorophenothiazin-10-yl)-2-methylpropyl]piperazin-1-yl]ethoxy]ethanol
CID 92774175
2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethanamine
CID 58080970
N-[2-[4-[3-[2-(difluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]-2-(methylamino)acetamide
CID 70929070
2-amino-N-[2-[4-[3-[2-(dimethylamino-methylidene-oxo-λ6-sulfanyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]acetamide
CID 143928773
tert-butyl N-[1-(2-morpholin-4-ylethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 72811822
2-chloro-10-[3-[4-[2-[2-[3-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-2-methoxypropoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine
CID 130178303

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]butanediamide;tert-butyl N-[(2S)-4-amino-1-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethylamino]-1,4-dioxobutan-2-yl]carbamate;2-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]ethanol;N'-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;2-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol?
The IUPAC name of (2S)-2-amino-N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]butanediamide;tert-butyl N-[(2S)-4-amino-1-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethylamino]-1,4-dioxobutan-2-yl]carbamate;2-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]ethanol;N'-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;2-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol (CID 159740718) is (2S)-2-amino-N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]butanediamide;tert-butyl N-[(2S)-4-amino-1-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethylamino]-1,4-dioxobutan-2-yl]carbamate;2-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]ethanol;N'-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;2-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol.
What is the SMILES notation for (2S)-2-amino-N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]butanediamide;tert-butyl N-[(2S)-4-amino-1-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethylamino]-1,4-dioxobutan-2-yl]carbamate;2-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]ethanol;N'-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;2-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol?
The canonical SMILES for (2S)-2-amino-N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]butanediamide;tert-butyl N-[(2S)-4-amino-1-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethylamino]-1,4-dioxobutan-2-yl]carbamate;2-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]ethanol;N'-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;2-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol is Cc1ccc2c(c1)N(CCCN1CCN(CCNC(=O)[C@@H](N)CC(N)=O)CC1)c1ccccc1S2.Cc1ccc2c(c1)N(CCCN1CCN(CCNC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)CC1)c1ccccc1S2.Cc1ccc2c(c1)N(CCCN1CCN(CCNCCN)CC1)c1ccccc1S2.Cc1ccc2c(c1)N(CCCN1CCN(CCOCCO)CC1)c1ccccc1S2.OCCOCCN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1.
What is the InChIKey of (2S)-2-amino-N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]butanediamide;tert-butyl N-[(2S)-4-amino-1-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethylamino]-1,4-dioxobutan-2-yl]carbamate;2-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]ethanol;N'-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;2-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol?
The InChIKey is NCKOSOGVFVXQTH-WBKKLNTPSA-N. The full InChI is InChI=1S/C31H44N6O4S.C26H36N6O2S.C24H35N5S.C24H33N3O2S.C23H31N3O2S/c1-22-10-11-27-25(20-22)37(24-8-5-6-9-26(24)42-27)14-7-13-35-16-18-36(19-17-35)15-12-33-29(39)23(21-28(32)38)34-30(40)41-31(2,3)4;1-19-7-8-24-22(17-19)32(21-5-2-3-6-23(21)35-24)11-4-10-30-13-15-31(16-14-30)12-9-29-26(34)20(27)18-25(28)33;1-20-7-8-24-22(19-20)29(21-5-2-3-6-23(21)30-24)13-4-12-27-15-17-28(18-16-27)14-11-26-10-9-25;1-20-7-8-24-22(19-20)27(21-5-2-3-6-23(21)30-24)10-4-9-25-11-13-26(14-12-25)15-17-29-18-16-28;27-17-19-28-18-16-25-14-12-24(13-15-25)10-5-11-26-20-6-1-3-8-22(20)29-23-9-4-2-7-21(23)26/h5-6,8-11,20,23H,7,12-19,21H2,1-4H3,(H2,32,38)(H,33,39)(H,34,40);2-3,5-8,17,20H,4,9-16,18,27H2,1H3,(H2,28,33)(H,29,34);2-3,5-8,19,26H,4,9-18,25H2,1H3;2-3,5-8,19,28H,4,9-18H2,1H3;1-4,6-9,27H,5,10-19H2/t23-;20-;;;/m00.../s1.
What are the key properties of (2S)-2-amino-N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]butanediamide;tert-butyl N-[(2S)-4-amino-1-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethylamino]-1,4-dioxobutan-2-yl]carbamate;2-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]ethanol;N'-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;2-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol?
(2S)-2-amino-N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]butanediamide;tert-butyl N-[(2S)-4-amino-1-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethylamino]-1,4-dioxobutan-2-yl]carbamate;2-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]ethanol;N'-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;2-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol has a molecular weight of 2360.33 g/mol, XLogP of 15.49, 48 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]butanediamide;tert-butyl N-[(2S)-4-amino-1-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethylamino]-1,4-dioxobutan-2-yl]carbamate;2-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]ethanol;N'-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;2-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol is sourced from PubChem (CID 159740718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).