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

C25H25Cl2N3O4S — CID 3197136

IUPAC4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-1,2-thiazole-3-carboxamide
SMILESCCOc1ccccc1N(C(=O)c1nsc(Cl)c1Cl)C(C(=O)NC1CCCC1)c1ccc(O)cc1
InChIInChI=1S/C25H25Cl2N3O4S/c1-2-34-19-10-6-5-9-18(19)30(25(33)21-20(26)23(27)35-29-21)22(15-11-13-17(31)14-12-15)24(32)28-16-7-3-4-8-16/h5-6,9-14,16,22,31H,2-4,7-8H2,1H3,(H,28,32)
InChIKeyQLCIBMSPBKYSFS-UHFFFAOYSA-N
MW534.47 g/mol
LogP6.00
Rot. Bonds8

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

4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-1,2-thiazole-3-carboxamide (PubChem CID 3197136) has the molecular formula C25H25Cl2N3O4S and a molecular weight of 534.47 g/mol. Its IUPAC name is 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-1,2-thiazole-3-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-1,2-thiazole-3-carboxamide
PubChem CID3197136
Molecular FormulaC25H25Cl2N3O4S
Molecular Weight534.47 g/mol
Exact Mass533.09
IUPAC Name4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-1,2-thiazole-3-carboxamide
SMILESCCOc1ccccc1N(C(=O)c1nsc(Cl)c1Cl)C(C(=O)NC1CCCC1)c1ccc(O)cc1
InChIInChI=1S/C25H25Cl2N3O4S/c1-2-34-19-10-6-5-9-18(19)30(25(33)21-20(26)23(27)35-29-21)22(15-11-13-17(31)14-12-15)24(32)28-16-7-3-4-8-16/h5-6,9-14,16,22,31H,2-4,7-8H2,1H3,(H,28,32)
InChIKeyQLCIBMSPBKYSFS-UHFFFAOYSA-N
XLogP6.00
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.47
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4,5-dichloro-N-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-1,2-thiazole-3-carboxamide
CID 98101681
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-(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-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-1,2-thiazole-3-carboxamide
CID 3197081
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-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-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(2-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185630
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
N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25409370
4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,2-thiazole-3-carboxamide
CID 3197093

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-1,2-thiazole-3-carboxamide?
The IUPAC name of 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-1,2-thiazole-3-carboxamide (CID 3197136) is 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-1,2-thiazole-3-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-1,2-thiazole-3-carboxamide?
The canonical SMILES for 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-1,2-thiazole-3-carboxamide is CCOc1ccccc1N(C(=O)c1nsc(Cl)c1Cl)C(C(=O)NC1CCCC1)c1ccc(O)cc1.
What is the InChIKey of 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-1,2-thiazole-3-carboxamide?
The InChIKey is QLCIBMSPBKYSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O4S/c1-2-34-19-10-6-5-9-18(19)30(25(33)21-20(26)23(27)35-29-21)22(15-11-13-17(31)14-12-15)24(32)28-16-7-3-4-8-16/h5-6,9-14,16,22,31H,2-4,7-8H2,1H3,(H,28,32).
What are the key properties of 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-1,2-thiazole-3-carboxamide?
4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-1,2-thiazole-3-carboxamide has a molecular weight of 534.47 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 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-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-1,2-thiazole-3-carboxamide is sourced from PubChem (CID 3197136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).