N-[(2S)-2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-piperidin-1-ylbenzamide;thiohydroxylamine

C36H59N3OS — CID 145089854

IUPACN-[(2S)-2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-piperidin-1-ylbenzamide;thiohydroxylamine
SMILESCC[C@H]1CC2C3CCC([C@H](C)CNC(=O)c4ccc(N5CCCCC5)cc4)C3(C)CC[C@@H]2C2(C)CCCCC12.NS
InChIInChI=1S/C36H56N2O.H3NS/c1-5-26-23-29-32-17-16-30(36(32,4)20-18-33(29)35(3)19-8-7-11-31(26)35)25(2)24-37-34(39)27-12-14-28(15-13-27)38-21-9-6-10-22-38;1-2/h12-15,25-26,29-33H,5-11,16-24H2,1-4H3,(H,37,39);2H,1H2/t25-,26+,29?,30?,31?,32?,33+,35?,36?;/m1./s1
InChIKeyVEQSIJBYKTVIGA-JEQYTVFYSA-N
MW581.96 g/mol
LogP8.52
Rot. Bonds6

About N-[(2S)-2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-piperidin-1-ylbenzamide;thiohydroxylamine

N-[(2S)-2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-piperidin-1-ylbenzamide;thiohydroxylamine (PubChem CID 145089854) has the molecular formula C36H59N3OS and a molecular weight of 581.96 g/mol. Its IUPAC name is N-[(2S)-2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-piperidin-1-ylbenzamide;thiohydroxylamine.

Molecular Properties

Compound NameN-[(2S)-2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-piperidin-1-ylbenzamide;thiohydroxylamine
PubChem CID145089854
Molecular FormulaC36H59N3OS
Molecular Weight581.96 g/mol
Exact Mass581.44
IUPAC NameN-[(2S)-2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-piperidin-1-ylbenzamide;thiohydroxylamine
SMILESCC[C@H]1CC2C3CCC([C@H](C)CNC(=O)c4ccc(N5CCCCC5)cc4)C3(C)CC[C@@H]2C2(C)CCCCC12.NS
InChIInChI=1S/C36H56N2O.H3NS/c1-5-26-23-29-32-17-16-30(36(32,4)20-18-33(29)35(3)19-8-7-11-31(26)35)25(2)24-37-34(39)27-12-14-28(15-13-27)38-21-9-6-10-22-38;1-2/h12-15,25-26,29-33H,5-11,16-24H2,1-4H3,(H,37,39);2H,1H2/t25-,26+,29?,30?,31?,32?,33+,35?,36?;/m1./s1
InChIKeyVEQSIJBYKTVIGA-JEQYTVFYSA-N
XLogP8.52
TPSA58.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.96
LogP ≤ 58.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[(2S)-2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-piperidin-1-ylbenzamide;thiohydroxylamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-piperidin-1-ylbenzamide;thiohydroxylamine?
The IUPAC name of N-[(2S)-2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-piperidin-1-ylbenzamide;thiohydroxylamine (CID 145089854) is N-[(2S)-2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-piperidin-1-ylbenzamide;thiohydroxylamine.
What is the SMILES notation for N-[(2S)-2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-piperidin-1-ylbenzamide;thiohydroxylamine?
The canonical SMILES for N-[(2S)-2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-piperidin-1-ylbenzamide;thiohydroxylamine is CC[C@H]1CC2C3CCC([C@H](C)CNC(=O)c4ccc(N5CCCCC5)cc4)C3(C)CC[C@@H]2C2(C)CCCCC12.NS.
What is the InChIKey of N-[(2S)-2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-piperidin-1-ylbenzamide;thiohydroxylamine?
The InChIKey is VEQSIJBYKTVIGA-JEQYTVFYSA-N. The full InChI is InChI=1S/C36H56N2O.H3NS/c1-5-26-23-29-32-17-16-30(36(32,4)20-18-33(29)35(3)19-8-7-11-31(26)35)25(2)24-37-34(39)27-12-14-28(15-13-27)38-21-9-6-10-22-38;1-2/h12-15,25-26,29-33H,5-11,16-24H2,1-4H3,(H,37,39);2H,1H2/t25-,26+,29?,30?,31?,32?,33+,35?,36?;/m1./s1.
What are the key properties of N-[(2S)-2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-piperidin-1-ylbenzamide;thiohydroxylamine?
N-[(2S)-2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-piperidin-1-ylbenzamide;thiohydroxylamine has a molecular weight of 581.96 g/mol, XLogP of 8.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-piperidin-1-ylbenzamide;thiohydroxylamine is sourced from PubChem (CID 145089854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).