[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[2-methyl-5-[[2-(pyridin-2-ylamino)-2,5-dihydro-1,3-thiazol-5-yl]sulfanyl]phenyl]methanone

C27H27ClN4O2S2 — CID 91096964

About [4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[2-methyl-5-[[2-(pyridin-2-ylamino)-2,5-dihydro-1,3-thiazol-5-yl]sulfanyl]phenyl]methanone

[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[2-methyl-5-[[2-(pyridin-2-ylamino)-2,5-dihydro-1,3-thiazol-5-yl]sulfanyl]phenyl]methanone (PubChem CID 91096964) has the molecular formula C27H27ClN4O2S2 and a molecular weight of 539.13 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[2-methyl-5-[[2-(pyridin-2-ylamino)-2,5-dihydro-1,3-thiazol-5-yl]sulfanyl]phenyl]methanone.

Molecular Properties

• Compound Name: [4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[2-methyl-5-[[2-(pyridin-2-ylamino)-2,5-dihydro-1,3-thiazol-5-yl]sulfanyl]phenyl]methanone
• PubChem CID: 91096964
• Molecular Formula: C27H27ClN4O2S2
• Molecular Weight: 539.13 g/mol
• Exact Mass: 538.13
• IUPAC Name: [4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[2-methyl-5-[[2-(pyridin-2-ylamino)-2,5-dihydro-1,3-thiazol-5-yl]sulfanyl]phenyl]methanone
• SMILES: Cc1ccc(SC2C=NC(Nc3ccccn3)S2)cc1C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C27H27ClN4O2S2/c1-18-5-10-21(35-24-17-30-26(36-24)31-23-4-2-3-13-29-23)16-22(18)25(33)32-14-11-27(34,12-15-32)19-6-8-20(28)9-7-19/h2-10,13,16-17,24,26,34H,11-12,14-15H2,1H3,(H,29,31)
• InChIKey: PWXSGRRYKISBTJ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 77.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.13
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[2-methyl-5-[[2-(pyridin-2-ylamino)-2,5-dihydro-1,3-thiazol-5-yl]sulfanyl]phenyl]methanone?

The IUPAC name of [4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[2-methyl-5-[[2-(pyridin-2-ylamino)-2,5-dihydro-1,3-thiazol-5-yl]sulfanyl]phenyl]methanone (CID 91096964) is [4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[2-methyl-5-[[2-(pyridin-2-ylamino)-2,5-dihydro-1,3-thiazol-5-yl]sulfanyl]phenyl]methanone.

What is the SMILES notation for [4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[2-methyl-5-[[2-(pyridin-2-ylamino)-2,5-dihydro-1,3-thiazol-5-yl]sulfanyl]phenyl]methanone?

The canonical SMILES for [4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[2-methyl-5-[[2-(pyridin-2-ylamino)-2,5-dihydro-1,3-thiazol-5-yl]sulfanyl]phenyl]methanone is Cc1ccc(SC2C=NC(Nc3ccccn3)S2)cc1C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1.

What is the InChIKey of [4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[2-methyl-5-[[2-(pyridin-2-ylamino)-2,5-dihydro-1,3-thiazol-5-yl]sulfanyl]phenyl]methanone?

The InChIKey is PWXSGRRYKISBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O2S2/c1-18-5-10-21(35-24-17-30-26(36-24)31-23-4-2-3-13-29-23)16-22(18)25(33)32-14-11-27(34,12-15-32)19-6-8-20(28)9-7-19/h2-10,13,16-17,24,26,34H,11-12,14-15H2,1H3,(H,29,31).

What are the key properties of [4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[2-methyl-5-[[2-(pyridin-2-ylamino)-2,5-dihydro-1,3-thiazol-5-yl]sulfanyl]phenyl]methanone?

[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[2-methyl-5-[[2-(pyridin-2-ylamino)-2,5-dihydro-1,3-thiazol-5-yl]sulfanyl]phenyl]methanone has a molecular weight of 539.13 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[2-methyl-5-[[2-(pyridin-2-ylamino)-2,5-dihydro-1,3-thiazol-5-yl]sulfanyl]phenyl]methanone is sourced from PubChem (CID 91096964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).