4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-1,2-thiazole-3-carboxamide

C27H29Cl2N3O3S — CID 3197081

IUPAC4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-1,2-thiazole-3-carboxamide
SMILESCC(C)c1ccc(N(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1
InChIInChI=1S/C27H29Cl2N3O3S/c1-16(2)17-8-12-20(13-9-17)32(27(35)23-22(28)25(29)36-31-23)24(18-10-14-21(33)15-11-18)26(34)30-19-6-4-3-5-7-19/h8-16,19,24,33H,3-7H2,1-2H3,(H,30,34)
InChIKeyCLGGUZXNLRZLDT-UHFFFAOYSA-N
MW546.52 g/mol
LogP7.12
Rot. Bonds7

About 4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-1,2-thiazole-3-carboxamide

4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-1,2-thiazole-3-carboxamide (PubChem CID 3197081) has the molecular formula C27H29Cl2N3O3S and a molecular weight of 546.52 g/mol. Its IUPAC name is 4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-1,2-thiazole-3-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-1,2-thiazole-3-carboxamide
PubChem CID3197081
Molecular FormulaC27H29Cl2N3O3S
Molecular Weight546.52 g/mol
Exact Mass545.13
IUPAC Name4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-1,2-thiazole-3-carboxamide
SMILESCC(C)c1ccc(N(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1
InChIInChI=1S/C27H29Cl2N3O3S/c1-16(2)17-8-12-20(13-9-17)32(27(35)23-22(28)25(29)36-31-23)24(18-10-14-21(33)15-11-18)26(34)30-19-6-4-3-5-7-19/h8-16,19,24,33H,3-7H2,1-2H3,(H,30,34)
InChIKeyCLGGUZXNLRZLDT-UHFFFAOYSA-N
XLogP7.12
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.52
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(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-(3-methylphenyl)-1,2-thiazole-3-carboxamide
CID 3197124
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-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methoxyphenyl)-1,2-thiazole-3-carboxamide
CID 3197082
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-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-1,2-thiazole-3-carboxamide
CID 3197136
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-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-1,2-thiazole-3-carboxamide
CID 3197168
N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)pyrazine-2-carboxamide
CID 1167269
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-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-1,2-thiazole-3-carboxamide
CID 98101681

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-1,2-thiazole-3-carboxamide?
The IUPAC name of 4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-1,2-thiazole-3-carboxamide (CID 3197081) is 4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-1,2-thiazole-3-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-1,2-thiazole-3-carboxamide?
The canonical SMILES for 4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-1,2-thiazole-3-carboxamide is CC(C)c1ccc(N(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1.
What is the InChIKey of 4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-1,2-thiazole-3-carboxamide?
The InChIKey is CLGGUZXNLRZLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O3S/c1-16(2)17-8-12-20(13-9-17)32(27(35)23-22(28)25(29)36-31-23)24(18-10-14-21(33)15-11-18)26(34)30-19-6-4-3-5-7-19/h8-16,19,24,33H,3-7H2,1-2H3,(H,30,34).
What are the key properties of 4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-1,2-thiazole-3-carboxamide?
4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-1,2-thiazole-3-carboxamide has a molecular weight of 546.52 g/mol, XLogP of 7.12, 7 rotatable bonds, 2 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-hydroxyphenyl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-1,2-thiazole-3-carboxamide is sourced from PubChem (CID 3197081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).