N-[(1S)-1-(5-formamidothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclopentanecarboxamide

C27H40N6O2S — CID 122668187

About N-[(1S)-1-(5-formamidothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclopentanecarboxamide

N-[(1S)-1-(5-formamidothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclopentanecarboxamide (PubChem CID 122668187) has the molecular formula C27H40N6O2S and a molecular weight of 512.72 g/mol. Its IUPAC name is N-[(1S)-1-(5-formamidothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclopentanecarboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(5-formamidothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclopentanecarboxamide
• PubChem CID: 122668187
• Molecular Formula: C27H40N6O2S
• Molecular Weight: 512.72 g/mol
• Exact Mass: 512.29
• IUPAC Name: N-[(1S)-1-(5-formamidothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclopentanecarboxamide
• SMILES: Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCCC1)c1ccc(NC=O)s1
• InChI: InChI=1S/C27H40N6O2S/c1-17(2)26-31-30-18(3)33(26)22-14-20-8-9-21(15-22)32(20)13-12-23(24-10-11-25(36-24)28-16-34)29-27(35)19-6-4-5-7-19/h10-11,16-17,19-23H,4-9,12-15H2,1-3H3,(H,28,34)(H,29,35)/t20-,21+,22?,23-/m0/s1
• InChIKey: WQCNTDNHYTYXMI-KORDQABASA-N
• XLogP: 4.95
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.72
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-formamidothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclopentanecarboxamide?

The IUPAC name of N-[(1S)-1-(5-formamidothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclopentanecarboxamide (CID 122668187) is N-[(1S)-1-(5-formamidothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclopentanecarboxamide.

What is the SMILES notation for N-[(1S)-1-(5-formamidothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclopentanecarboxamide?

The canonical SMILES for N-[(1S)-1-(5-formamidothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclopentanecarboxamide is Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCCC1)c1ccc(NC=O)s1.

What is the InChIKey of N-[(1S)-1-(5-formamidothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclopentanecarboxamide?

The InChIKey is WQCNTDNHYTYXMI-KORDQABASA-N. The full InChI is InChI=1S/C27H40N6O2S/c1-17(2)26-31-30-18(3)33(26)22-14-20-8-9-21(15-22)32(20)13-12-23(24-10-11-25(36-24)28-16-34)29-27(35)19-6-4-5-7-19/h10-11,16-17,19-23H,4-9,12-15H2,1-3H3,(H,28,34)(H,29,35)/t20-,21+,22?,23-/m0/s1.

What are the key properties of N-[(1S)-1-(5-formamidothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclopentanecarboxamide?

N-[(1S)-1-(5-formamidothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclopentanecarboxamide has a molecular weight of 512.72 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(5-formamidothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclopentanecarboxamide is sourced from PubChem (CID 122668187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).