N-(methylcarbamoyl)-6-propan-2-yl-2-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C30H41N5O5S2 — CID 5187342

About N-(methylcarbamoyl)-6-propan-2-yl-2-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

N-(methylcarbamoyl)-6-propan-2-yl-2-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 5187342) has the molecular formula C30H41N5O5S2 and a molecular weight of 615.82 g/mol. Its IUPAC name is N-(methylcarbamoyl)-6-propan-2-yl-2-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(methylcarbamoyl)-6-propan-2-yl-2-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 5187342
• Molecular Formula: C30H41N5O5S2
• Molecular Weight: 615.82 g/mol
• Exact Mass: 615.25
• IUPAC Name: N-(methylcarbamoyl)-6-propan-2-yl-2-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: CNC(=O)NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CC4(C)CC3CC(C)(C)C4)cc2)sc2c1CCN(C(C)C)C2
• InChI: InChI=1S/C30H41N5O5S2/c1-18(2)34-12-11-22-23(15-34)41-27(24(22)26(37)33-28(38)31-6)32-25(36)19-7-9-21(10-8-19)42(39,40)35-17-30(5)14-20(35)13-29(3,4)16-30/h7-10,18,20H,11-17H2,1-6H3,(H,32,36)(H2,31,33,37,38)
• InChIKey: XOXXRCCHFSZEEC-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.82
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(methylcarbamoyl)-6-propan-2-yl-2-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The IUPAC name of N-(methylcarbamoyl)-6-propan-2-yl-2-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 5187342) is N-(methylcarbamoyl)-6-propan-2-yl-2-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for N-(methylcarbamoyl)-6-propan-2-yl-2-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for N-(methylcarbamoyl)-6-propan-2-yl-2-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CNC(=O)NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CC4(C)CC3CC(C)(C)C4)cc2)sc2c1CCN(C(C)C)C2.

What is the InChIKey of N-(methylcarbamoyl)-6-propan-2-yl-2-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The InChIKey is XOXXRCCHFSZEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O5S2/c1-18(2)34-12-11-22-23(15-34)41-27(24(22)26(37)33-28(38)31-6)32-25(36)19-7-9-21(10-8-19)42(39,40)35-17-30(5)14-20(35)13-29(3,4)16-30/h7-10,18,20H,11-17H2,1-6H3,(H,32,36)(H2,31,33,37,38).

What are the key properties of N-(methylcarbamoyl)-6-propan-2-yl-2-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

N-(methylcarbamoyl)-6-propan-2-yl-2-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 615.82 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(methylcarbamoyl)-6-propan-2-yl-2-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 5187342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).