(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

C131H179N23O11S6 — CID 158908898

IUPAC(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
SMILESCC(=O)CCC(=O)NCCN1CCN(CCCN2c3ccccc3Sc3ccc(C)cc32)CC1.CC(=O)CCCOCCN1CCN(CCCN2c3ccccc3Sc3ccc(C)cc32)CC1.CC(=O)NCCN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1.CC(=O)N[C@@H](CC(N)=O)C(=O)NCCN1CCN(CCCN2c3ccccc3Sc3ccc(C)cc32)CC1.Cc1ccc2c(c1)N(CCCN1CCN(CCNC(=O)CN)CC1)c1ccccc1S2
InChIInChI=1S/C28H38N6O3S.C27H36N4O2S.C27H37N3O2S.C25H35N5O3S2.C24H33N5OS/c1-20-8-9-26-24(18-20)34(23-6-3-4-7-25(23)38-26)12-5-11-32-14-16-33(17-15-32)13-10-30-28(37)22(19-27(29)36)31-21(2)35;1-21-8-10-26-24(20-21)31(23-6-3-4-7-25(23)34-26)14-5-13-29-16-18-30(19-17-29)15-12-28-27(33)11-9-22(2)32;1-22-10-11-27-25(21-22)30(24-8-3-4-9-26(24)33-27)13-6-12-28-14-16-29(17-15-28)18-20-32-19-5-7-23(2)31;1-20(31)26-11-14-29-17-15-28(16-18-29)12-6-13-30-22-7-4-5-8-24(22)34-25-10-9-21(19-23(25)30)35(32,33)27(2)3;1-19-7-8-23-21(17-19)29(20-5-2-3-6-22(20)31-23)11-4-10-27-13-15-28(16-14-27)12-9-26-24(30)18-25/h3-4,6-9,18,22H,5,10-17,19H2,1-2H3,(H2,29,36)(H,30,37)(H,31,35);3-4,6-8,10,20H,5,9,11-19H2,1-2H3,(H,28,33);3-4,8-11,21H,5-7,12-20H2,1-2H3;4-5,7-10,19H,6,11-18H2,1-3H3,(H,26,31);2-3,5-8,17H,4,9-16,18,25H2,1H3,(H,26,30)/t22-;;;;/m0..../s1
InChIKeyJGJWFFZRTRWHCM-YSJNIUOTSA-N
MW2444.42 g/mol
LogP16.55
Rot. Bonds49

About (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

(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 (PubChem CID 158908898) has the molecular formula C131H179N23O11S6 and a molecular weight of 2444.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158908898
Molecular FormulaC131H179N23O11S6
Molecular Weight2444.42 g/mol
Exact Mass2442.25
IUPAC Name(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
SMILESCC(=O)CCC(=O)NCCN1CCN(CCCN2c3ccccc3Sc3ccc(C)cc32)CC1.CC(=O)CCCOCCN1CCN(CCCN2c3ccccc3Sc3ccc(C)cc32)CC1.CC(=O)NCCN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1.CC(=O)N[C@@H](CC(N)=O)C(=O)NCCN1CCN(CCCN2c3ccccc3Sc3ccc(C)cc32)CC1.Cc1ccc2c(c1)N(CCCN1CCN(CCNC(=O)CN)CC1)c1ccccc1S2
InChIInChI=1S/C28H38N6O3S.C27H36N4O2S.C27H37N3O2S.C25H35N5O3S2.C24H33N5OS/c1-20-8-9-26-24(18-20)34(23-6-3-4-7-25(23)38-26)12-5-11-32-14-16-33(17-15-32)13-10-30-28(37)22(19-27(29)36)31-21(2)35;1-21-8-10-26-24(20-21)31(23-6-3-4-7-25(23)34-26)14-5-13-29-16-18-30(19-17-29)15-12-28-27(33)11-9-22(2)32;1-22-10-11-27-25(21-22)30(24-8-3-4-9-26(24)33-27)13-6-12-28-14-16-29(17-15-28)18-20-32-19-5-7-23(2)31;1-20(31)26-11-14-29-17-15-28(16-18-29)12-6-13-30-22-7-4-5-8-24(22)34-25-10-9-21(19-23(25)30)35(32,33)27(2)3;1-19-7-8-23-21(17-19)29(20-5-2-3-6-22(20)31-23)11-4-10-27-13-15-28(16-14-27)12-9-26-24(30)18-25/h3-4,6-9,18,22H,5,10-17,19H2,1-2H3,(H2,29,36)(H,30,37)(H,31,35);3-4,6-8,10,20H,5,9,11-19H2,1-2H3,(H,28,33);3-4,8-11,21H,5-7,12-20H2,1-2H3;4-5,7-10,19H,6,11-18H2,1-3H3,(H,26,31);2-3,5-8,17H,4,9-16,18,25H2,1H3,(H,26,30)/t22-;;;;/m0..../s1
InChIKeyJGJWFFZRTRWHCM-YSJNIUOTSA-N
XLogP16.55
TPSA343.96 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds49
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002444.42
LogP ≤ 516.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

N-[2-[4-[3-[2-(dimethylsulfamoyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]acetamide
CID 25010511
2-amino-N-[2-[4-[3-[2-(dimethylamino-methylidene-oxo-λ6-sulfanyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]acetamide
CID 143928773
(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
10-[3-(4-butylpiperazin-1-yl)propyl]-N,N-dimethylphenothiazine-2-sulfonamide
CID 90928542
N,N-dimethyl-10-[3-[4-(trideuteriomethyl)piperazin-1-yl]propyl]phenothiazine-2-sulfonamide
CID 71752527
N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethyl]butanamide
CID 58080967
N-[(2S)-2,3-dihydroxypropyl]-2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]acetamide
CID 159514763
decanoic acid;10-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl]-N,N-dimethylphenothiazine-2-sulfonamide
CID 70091154
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-[2-[4-[3-[2-(difluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]-2-(methylamino)acetamide
CID 70929070
2,3-diamino-N-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]propanamide
CID 25008068

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)CCC(=O)NCCN1CCN(CCCN2c3ccccc3Sc3ccc(C)cc32)CC1.CC(=O)CCCOCCN1CCN(CCCN2c3ccccc3Sc3ccc(C)cc32)CC1.CC(=O)NCCN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1.CC(=O)N[C@@H](CC(N)=O)C(=O)NCCN1CCN(CCCN2c3ccccc3Sc3ccc(C)cc32)CC1.Cc1ccc2c(c1)N(CCCN1CCN(CCNC(=O)CN)CC1)c1ccccc1S2.
What is the InChIKey of (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?
The InChIKey is JGJWFFZRTRWHCM-YSJNIUOTSA-N. The full InChI is InChI=1S/C28H38N6O3S.C27H36N4O2S.C27H37N3O2S.C25H35N5O3S2.C24H33N5OS/c1-20-8-9-26-24(18-20)34(23-6-3-4-7-25(23)38-26)12-5-11-32-14-16-33(17-15-32)13-10-30-28(37)22(19-27(29)36)31-21(2)35;1-21-8-10-26-24(20-21)31(23-6-3-4-7-25(23)34-26)14-5-13-29-16-18-30(19-17-29)15-12-28-27(33)11-9-22(2)32;1-22-10-11-27-25(21-22)30(24-8-3-4-9-26(24)33-27)13-6-12-28-14-16-29(17-15-28)18-20-32-19-5-7-23(2)31;1-20(31)26-11-14-29-17-15-28(16-18-29)12-6-13-30-22-7-4-5-8-24(22)34-25-10-9-21(19-23(25)30)35(32,33)27(2)3;1-19-7-8-23-21(17-19)29(20-5-2-3-6-22(20)31-23)11-4-10-27-13-15-28(16-14-27)12-9-26-24(30)18-25/h3-4,6-9,18,22H,5,10-17,19H2,1-2H3,(H2,29,36)(H,30,37)(H,31,35);3-4,6-8,10,20H,5,9,11-19H2,1-2H3,(H,28,33);3-4,8-11,21H,5-7,12-20H2,1-2H3;4-5,7-10,19H,6,11-18H2,1-3H3,(H,26,31);2-3,5-8,17H,4,9-16,18,25H2,1H3,(H,26,30)/t22-;;;;/m0..../s1.
What are the key properties of (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?
(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 has a molecular weight of 2444.42 g/mol, XLogP of 16.55, 49 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158908898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).