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

C26H27Cl2N3O4S — CID 3197168

IUPAC4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-1,2-thiazole-3-carboxamide
SMILESCOc1cc(OC)cc(N(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCC2)c2ccc(C)cc2)c1
InChIInChI=1S/C26H27Cl2N3O4S/c1-15-8-10-16(11-9-15)23(25(32)29-17-6-4-5-7-17)31(26(33)22-21(27)24(28)36-30-22)18-12-19(34-2)14-20(13-18)35-3/h8-14,17,23H,4-7H2,1-3H3,(H,29,32)
InChIKeyWVXUHBHFEFIPOL-UHFFFAOYSA-N
MW548.49 g/mol
LogP6.22
Rot. Bonds8

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

4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-1,2-thiazole-3-carboxamide (PubChem CID 3197168) has the molecular formula C26H27Cl2N3O4S and a molecular weight of 548.49 g/mol. Its IUPAC name is 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-1,2-thiazole-3-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-1,2-thiazole-3-carboxamide
PubChem CID3197168
Molecular FormulaC26H27Cl2N3O4S
Molecular Weight548.49 g/mol
Exact Mass547.11
IUPAC Name4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-1,2-thiazole-3-carboxamide
SMILESCOc1cc(OC)cc(N(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCC2)c2ccc(C)cc2)c1
InChIInChI=1S/C26H27Cl2N3O4S/c1-15-8-10-16(11-9-15)23(25(32)29-17-6-4-5-7-17)31(26(33)22-21(27)24(28)36-30-22)18-12-19(34-2)14-20(13-18)35-3/h8-14,17,23H,4-7H2,1-3H3,(H,29,32)
InChIKeyWVXUHBHFEFIPOL-UHFFFAOYSA-N
XLogP6.22
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.49
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-1,2-thiazole-3-carboxamide
CID 3197142
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-hydroxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-1,2-thiazole-3-carboxamide
CID 3197124
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-(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-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-ethoxyphenyl)-1,2-thiazole-3-carboxamide
CID 98101642
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3-carboxamide
CID 3197140
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-(2-ethoxyphenyl)-1,2-thiazole-3-carboxamide
CID 3197136

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-1,2-thiazole-3-carboxamide?
The IUPAC name of 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-1,2-thiazole-3-carboxamide (CID 3197168) is 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-1,2-thiazole-3-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-1,2-thiazole-3-carboxamide?
The canonical SMILES for 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-1,2-thiazole-3-carboxamide is COc1cc(OC)cc(N(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCC2)c2ccc(C)cc2)c1.
What is the InChIKey of 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-1,2-thiazole-3-carboxamide?
The InChIKey is WVXUHBHFEFIPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O4S/c1-15-8-10-16(11-9-15)23(25(32)29-17-6-4-5-7-17)31(26(33)22-21(27)24(28)36-30-22)18-12-19(34-2)14-20(13-18)35-3/h8-14,17,23H,4-7H2,1-3H3,(H,29,32).
What are the key properties of 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-1,2-thiazole-3-carboxamide?
4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-1,2-thiazole-3-carboxamide has a molecular weight of 548.49 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-1,2-thiazole-3-carboxamide is sourced from PubChem (CID 3197168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).