(3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone

C21H20ClFN4O2S — CID 58097140

IUPAC(3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1F)N1CCC(O)(Cc2cccc(Nc3nccs3)n2)CC1
InChIInChI=1S/C21H20ClFN4O2S/c22-16-5-2-4-15(18(16)23)19(28)27-10-7-21(29,8-11-27)13-14-3-1-6-17(25-14)26-20-24-9-12-30-20/h1-6,9,12,29H,7-8,10-11,13H2,(H,24,25,26)
InChIKeyLQTMFWURBIPBPX-UHFFFAOYSA-N
MW446.94 g/mol
LogP4.28
Rot. Bonds5

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

(3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone (PubChem CID 58097140) has the molecular formula C21H20ClFN4O2S and a molecular weight of 446.94 g/mol. Its IUPAC name is (3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone
PubChem CID58097140
Molecular FormulaC21H20ClFN4O2S
Molecular Weight446.94 g/mol
Exact Mass446.10
IUPAC Name(3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1F)N1CCC(O)(Cc2cccc(Nc3nccs3)n2)CC1
InChIInChI=1S/C21H20ClFN4O2S/c22-16-5-2-4-15(18(16)23)19(28)27-10-7-21(29,8-11-27)13-14-3-1-6-17(25-14)26-20-24-9-12-30-20/h1-6,9,12,29H,7-8,10-11,13H2,(H,24,25,26)
InChIKeyLQTMFWURBIPBPX-UHFFFAOYSA-N
XLogP4.28
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone (CID 58097140) is (3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone is O=C(c1cccc(Cl)c1F)N1CCC(O)(Cc2cccc(Nc3nccs3)n2)CC1.
What is the InChIKey of (3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone?
The InChIKey is LQTMFWURBIPBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O2S/c22-16-5-2-4-15(18(16)23)19(28)27-10-7-21(29,8-11-27)13-14-3-1-6-17(25-14)26-20-24-9-12-30-20/h1-6,9,12,29H,7-8,10-11,13H2,(H,24,25,26).
What are the key properties of (3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone?
(3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone has a molecular weight of 446.94 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 58097140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).