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

C26H27Cl2N3O3S — CID 3197093

IUPAC4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,2-thiazole-3-carboxamide
SMILESCOc1ccc(N(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H27Cl2N3O3S/c1-16-8-10-17(11-9-16)23(25(32)29-18-6-4-3-5-7-18)31(19-12-14-20(34-2)15-13-19)26(33)22-21(27)24(28)35-30-22/h8-15,18,23H,3-7H2,1-2H3,(H,29,32)
InChIKeyAZMRYBADJVCVMS-UHFFFAOYSA-N
MW532.49 g/mol
LogP6.60
Rot. Bonds7

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

4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,2-thiazole-3-carboxamide (PubChem CID 3197093) has the molecular formula C26H27Cl2N3O3S and a molecular weight of 532.49 g/mol. Its IUPAC name is 4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,2-thiazole-3-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,2-thiazole-3-carboxamide
PubChem CID3197093
Molecular FormulaC26H27Cl2N3O3S
Molecular Weight532.49 g/mol
Exact Mass531.12
IUPAC Name4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,2-thiazole-3-carboxamide
SMILESCOc1ccc(N(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H27Cl2N3O3S/c1-16-8-10-17(11-9-16)23(25(32)29-18-6-4-3-5-7-18)31(19-12-14-20(34-2)15-13-19)26(33)22-21(27)24(28)35-30-22/h8-15,18,23H,3-7H2,1-2H3,(H,29,32)
InChIKeyAZMRYBADJVCVMS-UHFFFAOYSA-N
XLogP6.60
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.49
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-1,2-thiazole-3-carboxamide
CID 3197142
4,5-dichloro-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-ethoxyphenyl)-1,2-thiazole-3-carboxamide
CID 98101642
4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-1,2-thiazole-3-carboxamide
CID 3197081
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-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methoxyphenyl)-1,2-thiazole-3-carboxamide
CID 3197082
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-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-ethylphenyl)-1,2-thiazole-3-carboxamide
CID 3197126
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-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3-carboxamide
CID 98101686
4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40664729
4-amino-5-N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185302

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,2-thiazole-3-carboxamide?
The IUPAC name of 4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,2-thiazole-3-carboxamide (CID 3197093) is 4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,2-thiazole-3-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,2-thiazole-3-carboxamide?
The canonical SMILES for 4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,2-thiazole-3-carboxamide is COc1ccc(N(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1.
What is the InChIKey of 4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,2-thiazole-3-carboxamide?
The InChIKey is AZMRYBADJVCVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O3S/c1-16-8-10-17(11-9-16)23(25(32)29-18-6-4-3-5-7-18)31(19-12-14-20(34-2)15-13-19)26(33)22-21(27)24(28)35-30-22/h8-15,18,23H,3-7H2,1-2H3,(H,29,32).
What are the key properties of 4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,2-thiazole-3-carboxamide?
4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,2-thiazole-3-carboxamide has a molecular weight of 532.49 g/mol, XLogP of 6.60, 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-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,2-thiazole-3-carboxamide is sourced from PubChem (CID 3197093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).