N-[1-[4-(aminomethyl)phenyl]cyclopropyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide

C27H28N4OS — CID 134128252

About N-[1-[4-(aminomethyl)phenyl]cyclopropyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide

N-[1-[4-(aminomethyl)phenyl]cyclopropyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide (PubChem CID 134128252) has the molecular formula C27H28N4OS and a molecular weight of 456.62 g/mol. Its IUPAC name is N-[1-[4-(aminomethyl)phenyl]cyclopropyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-(aminomethyl)phenyl]cyclopropyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
• PubChem CID: 134128252
• Molecular Formula: C27H28N4OS
• Molecular Weight: 456.62 g/mol
• Exact Mass: 456.20
• IUPAC Name: N-[1-[4-(aminomethyl)phenyl]cyclopropyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
• SMILES: Cc1cc(C(=O)NC2(c3ccc(CN)cc3)CC2)c(C)n1Cc1csc(-c2ccccc2)n1
• InChI: InChI=1S/C27H28N4OS/c1-18-14-24(25(32)30-27(12-13-27)22-10-8-20(15-28)9-11-22)19(2)31(18)16-23-17-33-26(29-23)21-6-4-3-5-7-21/h3-11,14,17H,12-13,15-16,28H2,1-2H3,(H,30,32)
• InChIKey: DSUFTYRAXNTLED-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 72.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.62
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(aminomethyl)phenyl]cyclopropyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide?

The IUPAC name of N-[1-[4-(aminomethyl)phenyl]cyclopropyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide (CID 134128252) is N-[1-[4-(aminomethyl)phenyl]cyclopropyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide.

What is the SMILES notation for N-[1-[4-(aminomethyl)phenyl]cyclopropyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide?

The canonical SMILES for N-[1-[4-(aminomethyl)phenyl]cyclopropyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide is Cc1cc(C(=O)NC2(c3ccc(CN)cc3)CC2)c(C)n1Cc1csc(-c2ccccc2)n1.

What is the InChIKey of N-[1-[4-(aminomethyl)phenyl]cyclopropyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide?

The InChIKey is DSUFTYRAXNTLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4OS/c1-18-14-24(25(32)30-27(12-13-27)22-10-8-20(15-28)9-11-22)19(2)31(18)16-23-17-33-26(29-23)21-6-4-3-5-7-21/h3-11,14,17H,12-13,15-16,28H2,1-2H3,(H,30,32).

What are the key properties of N-[1-[4-(aminomethyl)phenyl]cyclopropyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide?

N-[1-[4-(aminomethyl)phenyl]cyclopropyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide has a molecular weight of 456.62 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(aminomethyl)phenyl]cyclopropyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 134128252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).