4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-1,2-thiazole-3-carboxamide

C25H25Cl2N3O3S — CID 3197142

IUPAC4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-1,2-thiazole-3-carboxamide
SMILESCOc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2nsc(Cl)c2Cl)c2cccc(C)c2)cc1
InChIInChI=1S/C25H25Cl2N3O3S/c1-15-6-5-9-18(14-15)30(25(32)21-20(26)23(27)34-29-21)22(16-10-12-19(33-2)13-11-16)24(31)28-17-7-3-4-8-17/h5-6,9-14,17,22H,3-4,7-8H2,1-2H3,(H,28,31)
InChIKeyMQRBOIISLCJPMJ-UHFFFAOYSA-N
MW518.47 g/mol
LogP6.21
Rot. Bonds7

About 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-1,2-thiazole-3-carboxamide

4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-1,2-thiazole-3-carboxamide (PubChem CID 3197142) has the molecular formula C25H25Cl2N3O3S and a molecular weight of 518.47 g/mol. Its IUPAC name is 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-1,2-thiazole-3-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-1,2-thiazole-3-carboxamide
PubChem CID3197142
Molecular FormulaC25H25Cl2N3O3S
Molecular Weight518.47 g/mol
Exact Mass517.10
IUPAC Name4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-1,2-thiazole-3-carboxamide
SMILESCOc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2nsc(Cl)c2Cl)c2cccc(C)c2)cc1
InChIInChI=1S/C25H25Cl2N3O3S/c1-15-6-5-9-18(14-15)30(25(32)21-20(26)23(27)34-29-21)22(16-10-12-19(33-2)13-11-16)24(31)28-17-7-3-4-8-17/h5-6,9-14,17,22H,3-4,7-8H2,1-2H3,(H,28,31)
InChIKeyMQRBOIISLCJPMJ-UHFFFAOYSA-N
XLogP6.21
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.47
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-1,2-thiazole-3-carboxamide
CID 3197124
4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,2-thiazole-3-carboxamide
CID 3197093
4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methoxyphenyl)-1,2-thiazole-3-carboxamide
CID 3197082
4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-1,2-thiazole-3-carboxamide
CID 3197168
4,5-dichloro-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-1,2-thiazole-3-carboxamide
CID 98101750
4,5-dichloro-N-[(1S)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-1,2-thiazole-3-carboxamide
CID 98101823
4,5-dichloro-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-ethoxyphenyl)-1,2-thiazole-3-carboxamide
CID 98101642
4-amino-5-N-[(1S)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25447159
4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-1,2-thiazole-3-carboxamide
CID 3197081
4-amino-3-N-cyclohexyl-5-N-[(1R)-1-(4-methoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98099408
4,5-dichloro-N-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3-carboxamide
CID 98101686
4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-ethylphenyl)-1,2-thiazole-3-carboxamide
CID 3197126

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-1,2-thiazole-3-carboxamide?
The IUPAC name of 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-1,2-thiazole-3-carboxamide (CID 3197142) is 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-1,2-thiazole-3-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-1,2-thiazole-3-carboxamide?
The canonical SMILES for 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-1,2-thiazole-3-carboxamide is COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2nsc(Cl)c2Cl)c2cccc(C)c2)cc1.
What is the InChIKey of 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-1,2-thiazole-3-carboxamide?
The InChIKey is MQRBOIISLCJPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O3S/c1-15-6-5-9-18(14-15)30(25(32)21-20(26)23(27)34-29-21)22(16-10-12-19(33-2)13-11-16)24(31)28-17-7-3-4-8-17/h5-6,9-14,17,22H,3-4,7-8H2,1-2H3,(H,28,31).
What are the key properties of 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-1,2-thiazole-3-carboxamide?
4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-1,2-thiazole-3-carboxamide has a molecular weight of 518.47 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-1,2-thiazole-3-carboxamide is sourced from PubChem (CID 3197142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).