[4-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]piperidin-1-yl]-piperidin-4-ylmethanone

C31H37ClFN7O2S — CID 178116308

About [4-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]piperidin-1-yl]-piperidin-4-ylmethanone

[4-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]piperidin-1-yl]-piperidin-4-ylmethanone (PubChem CID 178116308) has the molecular formula C31H37ClFN7O2S and a molecular weight of 626.20 g/mol. Its IUPAC name is [4-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]piperidin-1-yl]-piperidin-4-ylmethanone.

Molecular Properties

• Compound Name: [4-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]piperidin-1-yl]-piperidin-4-ylmethanone
• PubChem CID: 178116308
• Molecular Formula: C31H37ClFN7O2S
• Molecular Weight: 626.20 g/mol
• Exact Mass: 625.24
• IUPAC Name: [4-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]piperidin-1-yl]-piperidin-4-ylmethanone
• SMILES: O=C(c1cccc(Cl)c1F)N1CCN(Cc2cc(C3CCN(C(=O)C4CCNCC4)CC3)cc(Nc3nccs3)n2)CC1
• InChI: InChI=1S/C31H37ClFN7O2S/c32-26-3-1-2-25(28(26)33)30(42)40-15-13-38(14-16-40)20-24-18-23(19-27(36-24)37-31-35-10-17-43-31)21-6-11-39(12-7-21)29(41)22-4-8-34-9-5-22/h1-3,10,17-19,21-22,34H,4-9,11-16,20H2,(H,35,36,37)
• InChIKey: OKELDCUXPJCLPB-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.20
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]piperidin-1-yl]-piperidin-4-ylmethanone?

The IUPAC name of [4-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]piperidin-1-yl]-piperidin-4-ylmethanone (CID 178116308) is [4-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]piperidin-1-yl]-piperidin-4-ylmethanone.

What is the SMILES notation for [4-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]piperidin-1-yl]-piperidin-4-ylmethanone?

The canonical SMILES for [4-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]piperidin-1-yl]-piperidin-4-ylmethanone is O=C(c1cccc(Cl)c1F)N1CCN(Cc2cc(C3CCN(C(=O)C4CCNCC4)CC3)cc(Nc3nccs3)n2)CC1.

What is the InChIKey of [4-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]piperidin-1-yl]-piperidin-4-ylmethanone?

The InChIKey is OKELDCUXPJCLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClFN7O2S/c32-26-3-1-2-25(28(26)33)30(42)40-15-13-38(14-16-40)20-24-18-23(19-27(36-24)37-31-35-10-17-43-31)21-6-11-39(12-7-21)29(41)22-4-8-34-9-5-22/h1-3,10,17-19,21-22,34H,4-9,11-16,20H2,(H,35,36,37).

What are the key properties of [4-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]piperidin-1-yl]-piperidin-4-ylmethanone?

[4-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]piperidin-1-yl]-piperidin-4-ylmethanone has a molecular weight of 626.20 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]piperidin-1-yl]-piperidin-4-ylmethanone is sourced from PubChem (CID 178116308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).