N-(azepan-3-yl)-3-(carbamoylamino)-5-[2-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophene-2-carboxamide

C23H31N7O4S2 — CID 140960986

About N-(azepan-3-yl)-3-(carbamoylamino)-5-[2-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophene-2-carboxamide

N-(azepan-3-yl)-3-(carbamoylamino)-5-[2-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophene-2-carboxamide (PubChem CID 140960986) has the molecular formula C23H31N7O4S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is N-(azepan-3-yl)-3-(carbamoylamino)-5-[2-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-(azepan-3-yl)-3-(carbamoylamino)-5-[2-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophene-2-carboxamide
• PubChem CID: 140960986
• Molecular Formula: C23H31N7O4S2
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.19
• IUPAC Name: N-(azepan-3-yl)-3-(carbamoylamino)-5-[2-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophene-2-carboxamide
• SMILES: CS(=O)(=O)N1CCC(n2cc(C#Cc3cc(NC(N)=O)c(C(=O)NC4CCCCNC4)s3)cn2)CC1
• InChI: InChI=1S/C23H31N7O4S2/c1-36(33,34)29-10-7-18(8-11-29)30-15-16(13-26-30)5-6-19-12-20(28-23(24)32)21(35-19)22(31)27-17-4-2-3-9-25-14-17/h12-13,15,17-18,25H,2-4,7-11,14H2,1H3,(H,27,31)(H3,24,28,32)
• InChIKey: GUSKLKZBKQLLKF-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 151.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(azepan-3-yl)-3-(carbamoylamino)-5-[2-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophene-2-carboxamide?

The IUPAC name of N-(azepan-3-yl)-3-(carbamoylamino)-5-[2-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophene-2-carboxamide (CID 140960986) is N-(azepan-3-yl)-3-(carbamoylamino)-5-[2-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophene-2-carboxamide.

What is the SMILES notation for N-(azepan-3-yl)-3-(carbamoylamino)-5-[2-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophene-2-carboxamide?

The canonical SMILES for N-(azepan-3-yl)-3-(carbamoylamino)-5-[2-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophene-2-carboxamide is CS(=O)(=O)N1CCC(n2cc(C#Cc3cc(NC(N)=O)c(C(=O)NC4CCCCNC4)s3)cn2)CC1.

What is the InChIKey of N-(azepan-3-yl)-3-(carbamoylamino)-5-[2-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophene-2-carboxamide?

The InChIKey is GUSKLKZBKQLLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O4S2/c1-36(33,34)29-10-7-18(8-11-29)30-15-16(13-26-30)5-6-19-12-20(28-23(24)32)21(35-19)22(31)27-17-4-2-3-9-25-14-17/h12-13,15,17-18,25H,2-4,7-11,14H2,1H3,(H,27,31)(H3,24,28,32).

What are the key properties of N-(azepan-3-yl)-3-(carbamoylamino)-5-[2-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophene-2-carboxamide?

N-(azepan-3-yl)-3-(carbamoylamino)-5-[2-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophene-2-carboxamide has a molecular weight of 533.68 g/mol, XLogP of 1.30, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(azepan-3-yl)-3-(carbamoylamino)-5-[2-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophene-2-carboxamide is sourced from PubChem (CID 140960986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).