N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide

C28H40N4O4S — CID 143609080

About N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide

N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide (PubChem CID 143609080) has the molecular formula C28H40N4O4S and a molecular weight of 528.72 g/mol. Its IUPAC name is N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
• PubChem CID: 143609080
• Molecular Formula: C28H40N4O4S
• Molecular Weight: 528.72 g/mol
• Exact Mass: 528.28
• IUPAC Name: N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
• SMILES: CS[C@H]1CN(C(=O)C2(NC(=O)c3ccc(N4CCN(C(C)C)CC4)cc3)CCCCC2)[C@@H]2C(=O)CO[C@H]12
• InChI: InChI=1S/C28H40N4O4S/c1-19(2)30-13-15-31(16-14-30)21-9-7-20(8-10-21)26(34)29-28(11-5-4-6-12-28)27(35)32-17-23(37-3)25-24(32)22(33)18-36-25/h7-10,19,23-25H,4-6,11-18H2,1-3H3,(H,29,34)/t23-,24+,25+/m0/s1
• InChIKey: BOVPJMPIEPHOFV-ISJGIBHGSA-N
• XLogP: 2.56
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.72
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide?

The IUPAC name of N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide (CID 143609080) is N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide is CS[C@H]1CN(C(=O)C2(NC(=O)c3ccc(N4CCN(C(C)C)CC4)cc3)CCCCC2)[C@@H]2C(=O)CO[C@H]12.

What is the InChIKey of N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide?

The InChIKey is BOVPJMPIEPHOFV-ISJGIBHGSA-N. The full InChI is InChI=1S/C28H40N4O4S/c1-19(2)30-13-15-31(16-14-30)21-9-7-20(8-10-21)26(34)29-28(11-5-4-6-12-28)27(35)32-17-23(37-3)25-24(32)22(33)18-36-25/h7-10,19,23-25H,4-6,11-18H2,1-3H3,(H,29,34)/t23-,24+,25+/m0/s1.

What are the key properties of N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide?

N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide has a molecular weight of 528.72 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide is sourced from PubChem (CID 143609080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).