3-[(13S,15R,17E)-4-chloro-17-hydrazinylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide

C25H31ClN4O2S — CID 172988751

About 3-[(13S,15R,17E)-4-chloro-17-hydrazinylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide

3-[(13S,15R,17E)-4-chloro-17-hydrazinylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide (PubChem CID 172988751) has the molecular formula C25H31ClN4O2S and a molecular weight of 487.07 g/mol. Its IUPAC name is 3-[(13S,15R,17E)-4-chloro-17-hydrazinylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-[(13S,15R,17E)-4-chloro-17-hydrazinylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
• PubChem CID: 172988751
• Molecular Formula: C25H31ClN4O2S
• Molecular Weight: 487.07 g/mol
• Exact Mass: 486.19
• IUPAC Name: 3-[(13S,15R,17E)-4-chloro-17-hydrazinylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
• SMILES: Cc1cnc(NC(=O)CCC2C/C(=N\N)[C@@]3(C)CCC4c5ccc(O)c(Cl)c5CCC4C23)s1
• InChI: InChI=1S/C25H31ClN4O2S/c1-13-12-28-24(33-13)29-21(32)8-3-14-11-20(30-27)25(2)10-9-16-15-6-7-19(31)23(26)18(15)5-4-17(16)22(14)25/h6-7,12,14,16-17,22,31H,3-5,8-11,27H2,1-2H3,(H,28,29,32)/b30-20+/t14?,16?,17?,22?,25-/m1/s1
• InChIKey: LNIUSPDQIQQINP-VFJYRUORSA-N
• XLogP: 5.63
• TPSA: 100.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.07
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(13S,15R,17E)-4-chloro-17-hydrazinylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?

The IUPAC name of 3-[(13S,15R,17E)-4-chloro-17-hydrazinylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide (CID 172988751) is 3-[(13S,15R,17E)-4-chloro-17-hydrazinylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide.

What is the SMILES notation for 3-[(13S,15R,17E)-4-chloro-17-hydrazinylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?

The canonical SMILES for 3-[(13S,15R,17E)-4-chloro-17-hydrazinylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide is Cc1cnc(NC(=O)CCC2C/C(=N\N)[C@@]3(C)CCC4c5ccc(O)c(Cl)c5CCC4C23)s1.

What is the InChIKey of 3-[(13S,15R,17E)-4-chloro-17-hydrazinylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?

The InChIKey is LNIUSPDQIQQINP-VFJYRUORSA-N. The full InChI is InChI=1S/C25H31ClN4O2S/c1-13-12-28-24(33-13)29-21(32)8-3-14-11-20(30-27)25(2)10-9-16-15-6-7-19(31)23(26)18(15)5-4-17(16)22(14)25/h6-7,12,14,16-17,22,31H,3-5,8-11,27H2,1-2H3,(H,28,29,32)/b30-20+/t14?,16?,17?,22?,25-/m1/s1.

What are the key properties of 3-[(13S,15R,17E)-4-chloro-17-hydrazinylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?

3-[(13S,15R,17E)-4-chloro-17-hydrazinylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 487.07 g/mol, XLogP of 5.63, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(13S,15R,17E)-4-chloro-17-hydrazinylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 172988751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).