10-[3-[4-(2-aminoethyl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid;2-(methylamino)-N-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]acetamide;2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]ethanol

C72H90F6N10O4S3 — CID 159920059

IUPAC10-[3-[4-(2-aminoethyl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid;2-(methylamino)-N-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]acetamide;2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]ethanol
SMILESCNCC(=O)NCCCN1CCC(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.NCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(=O)O)cc32)CC1.OCCN1CCC(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C27H35F3N4OS.C23H27F3N2OS.C22H28N4O2S/c1-31-19-26(35)32-13-5-14-33-16-11-20(12-17-33)6-4-15-34-22-7-2-3-8-24(22)36-25-10-9-21(18-23(25)34)27(28,29)30;24-23(25,26)18-7-8-22-20(16-18)28(19-5-1-2-6-21(19)30-22)11-3-4-17-9-12-27(13-10-17)14-15-29;23-8-11-25-14-12-24(13-15-25)9-3-10-26-18-4-1-2-5-20(18)29-21-7-6-17(22(27)28)16-19(21)26/h2-3,7-10,18,20,31H,4-6,11-17,19H2,1H3,(H,32,35);1-2,5-8,16-17,29H,3-4,9-15H2;1-2,4-7,16H,3,8-15,23H2,(H,27,28)
InChIKeyNYHANUURCKIVCN-UHFFFAOYSA-N
MW1369.77 g/mol
LogP14.27
Rot. Bonds23

About 10-[3-[4-(2-aminoethyl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid;2-(methylamino)-N-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]acetamide;2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]ethanol

10-[3-[4-(2-aminoethyl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid;2-(methylamino)-N-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]acetamide;2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]ethanol (PubChem CID 159920059) has the molecular formula C72H90F6N10O4S3 and a molecular weight of 1369.77 g/mol. Its IUPAC name is 10-[3-[4-(2-aminoethyl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid;2-(methylamino)-N-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]acetamide;2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name10-[3-[4-(2-aminoethyl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid;2-(methylamino)-N-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]acetamide;2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]ethanol
PubChem CID159920059
Molecular FormulaC72H90F6N10O4S3
Molecular Weight1369.77 g/mol
Exact Mass1368.62
IUPAC Name10-[3-[4-(2-aminoethyl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid;2-(methylamino)-N-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]acetamide;2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]ethanol
SMILESCNCC(=O)NCCCN1CCC(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.NCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(=O)O)cc32)CC1.OCCN1CCC(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C27H35F3N4OS.C23H27F3N2OS.C22H28N4O2S/c1-31-19-26(35)32-13-5-14-33-16-11-20(12-17-33)6-4-15-34-22-7-2-3-8-24(22)36-25-10-9-21(18-23(25)34)27(28,29)30;24-23(25,26)18-7-8-22-20(16-18)28(19-5-1-2-6-21(19)30-22)11-3-4-17-9-12-27(13-10-17)14-15-29;23-8-11-25-14-12-24(13-15-25)9-3-10-26-18-4-1-2-5-20(18)29-21-7-6-17(22(27)28)16-19(21)26/h2-3,7-10,18,20,31H,4-6,11-17,19H2,1H3,(H,32,35);1-2,5-8,16-17,29H,3-4,9-15H2;1-2,4-7,16H,3,8-15,23H2,(H,27,28)
InChIKeyNYHANUURCKIVCN-UHFFFAOYSA-N
XLogP14.27
TPSA147.36 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001369.77
LogP ≤ 514.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 10-[3-[4-(2-aminoethyl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid;2-(methylamino)-N-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]acetamide;2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]ethanol with MolForge

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Related Compounds

methyl-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamic acid
CID 68627838
2,3-diamino-N-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]propanamide
CID 25008068
N'-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine
CID 25010340
N-[2-[4-[3-[2-(difluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]-2-(methylamino)acetamide
CID 70929070
2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethanamine
CID 58080970
(Z)-octadec-9-enoic acid;2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol
CID 70357908
(E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 6504828
10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 139567030
10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 21333443
N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethyl]butanamide
CID 58080967
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 2913535
10-[3-(4-propylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 58645990

Frequently Asked Questions

What is the IUPAC name of 10-[3-[4-(2-aminoethyl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid;2-(methylamino)-N-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]acetamide;2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]ethanol?
The IUPAC name of 10-[3-[4-(2-aminoethyl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid;2-(methylamino)-N-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]acetamide;2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]ethanol (CID 159920059) is 10-[3-[4-(2-aminoethyl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid;2-(methylamino)-N-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]acetamide;2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]ethanol.
What is the SMILES notation for 10-[3-[4-(2-aminoethyl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid;2-(methylamino)-N-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]acetamide;2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]ethanol?
The canonical SMILES for 10-[3-[4-(2-aminoethyl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid;2-(methylamino)-N-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]acetamide;2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]ethanol is CNCC(=O)NCCCN1CCC(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.NCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(=O)O)cc32)CC1.OCCN1CCC(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 10-[3-[4-(2-aminoethyl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid;2-(methylamino)-N-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]acetamide;2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]ethanol?
The InChIKey is NYHANUURCKIVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4OS.C23H27F3N2OS.C22H28N4O2S/c1-31-19-26(35)32-13-5-14-33-16-11-20(12-17-33)6-4-15-34-22-7-2-3-8-24(22)36-25-10-9-21(18-23(25)34)27(28,29)30;24-23(25,26)18-7-8-22-20(16-18)28(19-5-1-2-6-21(19)30-22)11-3-4-17-9-12-27(13-10-17)14-15-29;23-8-11-25-14-12-24(13-15-25)9-3-10-26-18-4-1-2-5-20(18)29-21-7-6-17(22(27)28)16-19(21)26/h2-3,7-10,18,20,31H,4-6,11-17,19H2,1H3,(H,32,35);1-2,5-8,16-17,29H,3-4,9-15H2;1-2,4-7,16H,3,8-15,23H2,(H,27,28).
What are the key properties of 10-[3-[4-(2-aminoethyl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid;2-(methylamino)-N-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]acetamide;2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]ethanol?
10-[3-[4-(2-aminoethyl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid;2-(methylamino)-N-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]acetamide;2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]ethanol has a molecular weight of 1369.77 g/mol, XLogP of 14.27, 23 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[4-(2-aminoethyl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid;2-(methylamino)-N-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]acetamide;2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]ethanol is sourced from PubChem (CID 159920059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).