1-(2-chloro-5-ethoxyphenyl)-3-[4-[6-(difluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one

C32H31ClF2N4O3S — CID 161443391

IUPAC1-(2-chloro-5-ethoxyphenyl)-3-[4-[6-(difluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one
SMILESCCOc1ccc(Cl)c(-n2c(C=C(C)C)c(C(=O)N3CCCCC3)cc(-c3nc(-c4ccc(C(F)F)nc4)cs3)c2=O)c1
InChIInChI=1S/C32H31ClF2N4O3S/c1-4-42-21-9-10-24(33)28(15-21)39-27(14-19(2)3)22(31(40)38-12-6-5-7-13-38)16-23(32(39)41)30-37-26(18-43-30)20-8-11-25(29(34)35)36-17-20/h8-11,14-18,29H,4-7,12-13H2,1-3H3
InChIKeyVZOSFKKRWZEVLL-UHFFFAOYSA-N
MW625.14 g/mol
LogP8.06
Rot. Bonds8

About 1-(2-chloro-5-ethoxyphenyl)-3-[4-[6-(difluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one

1-(2-chloro-5-ethoxyphenyl)-3-[4-[6-(difluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one (PubChem CID 161443391) has the molecular formula C32H31ClF2N4O3S and a molecular weight of 625.14 g/mol. Its IUPAC name is 1-(2-chloro-5-ethoxyphenyl)-3-[4-[6-(difluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one.

Molecular Properties

Compound Name1-(2-chloro-5-ethoxyphenyl)-3-[4-[6-(difluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one
PubChem CID161443391
Molecular FormulaC32H31ClF2N4O3S
Molecular Weight625.14 g/mol
Exact Mass624.18
IUPAC Name1-(2-chloro-5-ethoxyphenyl)-3-[4-[6-(difluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one
SMILESCCOc1ccc(Cl)c(-n2c(C=C(C)C)c(C(=O)N3CCCCC3)cc(-c3nc(-c4ccc(C(F)F)nc4)cs3)c2=O)c1
InChIInChI=1S/C32H31ClF2N4O3S/c1-4-42-21-9-10-24(33)28(15-21)39-27(14-19(2)3)22(31(40)38-12-6-5-7-13-38)16-23(32(39)41)30-37-26(18-43-30)20-8-11-25(29(34)35)36-17-20/h8-11,14-18,29H,4-7,12-13H2,1-3H3
InChIKeyVZOSFKKRWZEVLL-UHFFFAOYSA-N
XLogP8.06
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.14
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-ethoxyphenyl)-3-[4-[6-(difluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one?
The IUPAC name of 1-(2-chloro-5-ethoxyphenyl)-3-[4-[6-(difluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one (CID 161443391) is 1-(2-chloro-5-ethoxyphenyl)-3-[4-[6-(difluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one.
What is the SMILES notation for 1-(2-chloro-5-ethoxyphenyl)-3-[4-[6-(difluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one?
The canonical SMILES for 1-(2-chloro-5-ethoxyphenyl)-3-[4-[6-(difluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one is CCOc1ccc(Cl)c(-n2c(C=C(C)C)c(C(=O)N3CCCCC3)cc(-c3nc(-c4ccc(C(F)F)nc4)cs3)c2=O)c1.
What is the InChIKey of 1-(2-chloro-5-ethoxyphenyl)-3-[4-[6-(difluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one?
The InChIKey is VZOSFKKRWZEVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF2N4O3S/c1-4-42-21-9-10-24(33)28(15-21)39-27(14-19(2)3)22(31(40)38-12-6-5-7-13-38)16-23(32(39)41)30-37-26(18-43-30)20-8-11-25(29(34)35)36-17-20/h8-11,14-18,29H,4-7,12-13H2,1-3H3.
What are the key properties of 1-(2-chloro-5-ethoxyphenyl)-3-[4-[6-(difluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one?
1-(2-chloro-5-ethoxyphenyl)-3-[4-[6-(difluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one has a molecular weight of 625.14 g/mol, XLogP of 8.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-ethoxyphenyl)-3-[4-[6-(difluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one is sourced from PubChem (CID 161443391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).