(3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone

C23H22ClFN8OS — CID 87538375

About (3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone

(3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone (PubChem CID 87538375) has the molecular formula C23H22ClFN8OS and a molecular weight of 513.00 g/mol. Its IUPAC name is (3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
• PubChem CID: 87538375
• Molecular Formula: C23H22ClFN8OS
• Molecular Weight: 513.00 g/mol
• Exact Mass: 512.13
• IUPAC Name: (3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
• SMILES: O=C(c1cccc(Cl)c1F)N1CCN(Cc2cc(Cn3cncn3)cc(Nc3nccs3)n2)CC1
• InChI: InChI=1S/C23H22ClFN8OS/c24-19-3-1-2-18(21(19)25)22(34)32-7-5-31(6-8-32)13-17-10-16(12-33-15-26-14-28-33)11-20(29-17)30-23-27-4-9-35-23/h1-4,9-11,14-15H,5-8,12-13H2,(H,27,29,30)
• InChIKey: BFJCUSJMBGWHJR-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.00
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone?

The IUPAC name of (3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone (CID 87538375) is (3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone.

What is the SMILES notation for (3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone?

The canonical SMILES for (3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone is O=C(c1cccc(Cl)c1F)N1CCN(Cc2cc(Cn3cncn3)cc(Nc3nccs3)n2)CC1.

What is the InChIKey of (3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone?

The InChIKey is BFJCUSJMBGWHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN8OS/c24-19-3-1-2-18(21(19)25)22(34)32-7-5-31(6-8-32)13-17-10-16(12-33-15-26-14-28-33)11-20(29-17)30-23-27-4-9-35-23/h1-4,9-11,14-15H,5-8,12-13H2,(H,27,29,30).

What are the key properties of (3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone?

(3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone has a molecular weight of 513.00 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 87538375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).