4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridin-2-one

C23H22ClN5O3S2 — CID 130423122

IUPAC4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridin-2-one
SMILESCC(C)(C)C(=O)n1nc(-c2ccn(CC(=O)c3cncs3)c(=O)c2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C23H22ClN5O3S2/c1-23(2,3)22(32)29-20(26-10-15-4-5-19(24)34-15)9-16(27-29)14-6-7-28(21(31)8-14)12-17(30)18-11-25-13-33-18/h4-9,11,13,26H,10,12H2,1-3H3
InChIKeyVLEODNDWHHFGQW-UHFFFAOYSA-N
MW516.05 g/mol
LogP5.06
Rot. Bonds7

About 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridin-2-one

4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridin-2-one (PubChem CID 130423122) has the molecular formula C23H22ClN5O3S2 and a molecular weight of 516.05 g/mol. Its IUPAC name is 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridin-2-one.

Molecular Properties

Compound Name4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridin-2-one
PubChem CID130423122
Molecular FormulaC23H22ClN5O3S2
Molecular Weight516.05 g/mol
Exact Mass515.09
IUPAC Name4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridin-2-one
SMILESCC(C)(C)C(=O)n1nc(-c2ccn(CC(=O)c3cncs3)c(=O)c2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C23H22ClN5O3S2/c1-23(2,3)22(32)29-20(26-10-15-4-5-19(24)34-15)9-16(27-29)14-6-7-28(21(31)8-14)12-17(30)18-11-25-13-33-18/h4-9,11,13,26H,10,12H2,1-3H3
InChIKeyVLEODNDWHHFGQW-UHFFFAOYSA-N
XLogP5.06
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.05
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridin-2-one?
The IUPAC name of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridin-2-one (CID 130423122) is 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridin-2-one.
What is the SMILES notation for 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridin-2-one?
The canonical SMILES for 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridin-2-one is CC(C)(C)C(=O)n1nc(-c2ccn(CC(=O)c3cncs3)c(=O)c2)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridin-2-one?
The InChIKey is VLEODNDWHHFGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3S2/c1-23(2,3)22(32)29-20(26-10-15-4-5-19(24)34-15)9-16(27-29)14-6-7-28(21(31)8-14)12-17(30)18-11-25-13-33-18/h4-9,11,13,26H,10,12H2,1-3H3.
What are the key properties of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridin-2-one?
4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridin-2-one has a molecular weight of 516.05 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridin-2-one is sourced from PubChem (CID 130423122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).