N-(4-aminocyclohexyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C29H36N4O2S2 — CID 23762259

About N-(4-aminocyclohexyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

N-(4-aminocyclohexyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 23762259) has the molecular formula C29H36N4O2S2 and a molecular weight of 536.77 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-aminocyclohexyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
• PubChem CID: 23762259
• Molecular Formula: C29H36N4O2S2
• Molecular Weight: 536.77 g/mol
• Exact Mass: 536.23
• IUPAC Name: N-(4-aminocyclohexyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
• SMILES: Cc1ccc(CN(Cc2cccs2)C2CC(C(=O)NC3CCC(N)CC3)N(C(=O)c3cccs3)C2)cc1
• InChI: InChI=1S/C29H36N4O2S2/c1-20-6-8-21(9-7-20)17-32(19-25-4-2-14-36-25)24-16-26(28(34)31-23-12-10-22(30)11-13-23)33(18-24)29(35)27-5-3-15-37-27/h2-9,14-15,22-24,26H,10-13,16-19,30H2,1H3,(H,31,34)
• InChIKey: CYDXNZKTSIGGRC-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 78.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.77
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-(4-aminocyclohexyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 23762259) is N-(4-aminocyclohexyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-(4-aminocyclohexyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-(4-aminocyclohexyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is Cc1ccc(CN(Cc2cccs2)C2CC(C(=O)NC3CCC(N)CC3)N(C(=O)c3cccs3)C2)cc1.

What is the InChIKey of N-(4-aminocyclohexyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

The InChIKey is CYDXNZKTSIGGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2S2/c1-20-6-8-21(9-7-20)17-32(19-25-4-2-14-36-25)24-16-26(28(34)31-23-12-10-22(30)11-13-23)33(18-24)29(35)27-5-3-15-37-27/h2-9,14-15,22-24,26H,10-13,16-19,30H2,1H3,(H,31,34).

What are the key properties of N-(4-aminocyclohexyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

N-(4-aminocyclohexyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 536.77 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-aminocyclohexyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 23762259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).