N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-3-(triazol-2-yl)pyridine-2-carboxamide

C20H18FN7OS — CID 91844738

About N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-3-(triazol-2-yl)pyridine-2-carboxamide

N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-3-(triazol-2-yl)pyridine-2-carboxamide (PubChem CID 91844738) has the molecular formula C20H18FN7OS and a molecular weight of 423.48 g/mol. Its IUPAC name is N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-3-(triazol-2-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-3-(triazol-2-yl)pyridine-2-carboxamide
• PubChem CID: 91844738
• Molecular Formula: C20H18FN7OS
• Molecular Weight: 423.48 g/mol
• Exact Mass: 423.13
• IUPAC Name: N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-3-(triazol-2-yl)pyridine-2-carboxamide
• SMILES: O=C(N[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1)c1ncccc1-n1nccn1
• InChI: InChI=1S/C20H18FN7OS/c21-12-6-7-15-17(11-12)30-20(27-15)26-14-4-1-3-13(14)25-19(29)18-16(5-2-8-22-18)28-23-9-10-24-28/h2,5-11,13-14H,1,3-4H2,(H,25,29)(H,26,27)/t13-,14-/m0/s1
• InChIKey: QVYRXKGNJCFOKV-KBPBESRZSA-N
• XLogP: 3.17
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.48
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-3-(triazol-2-yl)pyridine-2-carboxamide?

The IUPAC name of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-3-(triazol-2-yl)pyridine-2-carboxamide (CID 91844738) is N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-3-(triazol-2-yl)pyridine-2-carboxamide.

What is the SMILES notation for N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-3-(triazol-2-yl)pyridine-2-carboxamide?

The canonical SMILES for N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-3-(triazol-2-yl)pyridine-2-carboxamide is O=C(N[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1)c1ncccc1-n1nccn1.

What is the InChIKey of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-3-(triazol-2-yl)pyridine-2-carboxamide?

The InChIKey is QVYRXKGNJCFOKV-KBPBESRZSA-N. The full InChI is InChI=1S/C20H18FN7OS/c21-12-6-7-15-17(11-12)30-20(27-15)26-14-4-1-3-13(14)25-19(29)18-16(5-2-8-22-18)28-23-9-10-24-28/h2,5-11,13-14H,1,3-4H2,(H,25,29)(H,26,27)/t13-,14-/m0/s1.

What are the key properties of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-3-(triazol-2-yl)pyridine-2-carboxamide?

N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-3-(triazol-2-yl)pyridine-2-carboxamide has a molecular weight of 423.48 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-3-(triazol-2-yl)pyridine-2-carboxamide is sourced from PubChem (CID 91844738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).