N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-5-methylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(2-bicyclo[2.2.1]heptanylamino)methyl]-1H-pyrrole-2-carboxamide

C31H38N6O3S2 — CID 20635425

About N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-5-methylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(2-bicyclo[2.2.1]heptanylamino)methyl]-1H-pyrrole-2-carboxamide

N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-5-methylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(2-bicyclo[2.2.1]heptanylamino)methyl]-1H-pyrrole-2-carboxamide (PubChem CID 20635425) has the molecular formula C31H38N6O3S2 and a molecular weight of 606.82 g/mol. Its IUPAC name is N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-5-methylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(2-bicyclo[2.2.1]heptanylamino)methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-5-methylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(2-bicyclo[2.2.1]heptanylamino)methyl]-1H-pyrrole-2-carboxamide
• PubChem CID: 20635425
• Molecular Formula: C31H38N6O3S2
• Molecular Weight: 606.82 g/mol
• Exact Mass: 606.24
• IUPAC Name: N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-5-methylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(2-bicyclo[2.2.1]heptanylamino)methyl]-1H-pyrrole-2-carboxamide
• SMILES: CC(=O)N1CCN(C(=O)c2cc(C)cc(CSc3cnc(NC(=O)c4ccc(CNC5CC6CCC5C6)[nH]4)s3)c2)CC1
• InChI: InChI=1S/C31H38N6O3S2/c1-19-11-22(14-24(12-19)30(40)37-9-7-36(8-10-37)20(2)38)18-41-28-17-33-31(42-28)35-29(39)26-6-5-25(34-26)16-32-27-15-21-3-4-23(27)13-21/h5-6,11-12,14,17,21,23,27,32,34H,3-4,7-10,13,15-16,18H2,1-2H3,(H,33,35,39)
• InChIKey: BCOUMVKLJGGUDS-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 110.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.82
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-5-methylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(2-bicyclo[2.2.1]heptanylamino)methyl]-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-5-methylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(2-bicyclo[2.2.1]heptanylamino)methyl]-1H-pyrrole-2-carboxamide (CID 20635425) is N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-5-methylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(2-bicyclo[2.2.1]heptanylamino)methyl]-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-5-methylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(2-bicyclo[2.2.1]heptanylamino)methyl]-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-5-methylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(2-bicyclo[2.2.1]heptanylamino)methyl]-1H-pyrrole-2-carboxamide is CC(=O)N1CCN(C(=O)c2cc(C)cc(CSc3cnc(NC(=O)c4ccc(CNC5CC6CCC5C6)[nH]4)s3)c2)CC1.

What is the InChIKey of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-5-methylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(2-bicyclo[2.2.1]heptanylamino)methyl]-1H-pyrrole-2-carboxamide?

The InChIKey is BCOUMVKLJGGUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O3S2/c1-19-11-22(14-24(12-19)30(40)37-9-7-36(8-10-37)20(2)38)18-41-28-17-33-31(42-28)35-29(39)26-6-5-25(34-26)16-32-27-15-21-3-4-23(27)13-21/h5-6,11-12,14,17,21,23,27,32,34H,3-4,7-10,13,15-16,18H2,1-2H3,(H,33,35,39).

What are the key properties of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-5-methylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(2-bicyclo[2.2.1]heptanylamino)methyl]-1H-pyrrole-2-carboxamide?

N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-5-methylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(2-bicyclo[2.2.1]heptanylamino)methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 606.82 g/mol, XLogP of 4.91, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-5-methylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(2-bicyclo[2.2.1]heptanylamino)methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 20635425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).