N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide

C32H33N3O4S2 — CID 19712154

IUPACN-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
SMILESCOc1ccc(-c2csc(NC(=O)C(Sc3ccc(NC(=O)C4CCCCC4)cc3)c3ccccc3)n2)cc1OC
InChIInChI=1S/C32H33N3O4S2/c1-38-27-18-13-23(19-28(27)39-2)26-20-40-32(34-26)35-31(37)29(21-9-5-3-6-10-21)41-25-16-14-24(15-17-25)33-30(36)22-11-7-4-8-12-22/h3,5-6,9-10,13-20,22,29H,4,7-8,11-12H2,1-2H3,(H,33,36)(H,34,35,37)
InChIKeyBBFVCUZXSNUKQQ-UHFFFAOYSA-N
MW587.77 g/mol
LogP7.82
Rot. Bonds10

About N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide

N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide (PubChem CID 19712154) has the molecular formula C32H33N3O4S2 and a molecular weight of 587.77 g/mol. Its IUPAC name is N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
PubChem CID19712154
Molecular FormulaC32H33N3O4S2
Molecular Weight587.77 g/mol
Exact Mass587.19
IUPAC NameN-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
SMILESCOc1ccc(-c2csc(NC(=O)C(Sc3ccc(NC(=O)C4CCCCC4)cc3)c3ccccc3)n2)cc1OC
InChIInChI=1S/C32H33N3O4S2/c1-38-27-18-13-23(19-28(27)39-2)26-20-40-32(34-26)35-31(37)29(21-9-5-3-6-10-21)41-25-16-14-24(15-17-25)33-30(36)22-11-7-4-8-12-22/h3,5-6,9-10,13-20,22,29H,4,7-8,11-12H2,1-2H3,(H,33,36)(H,34,35,37)
InChIKeyBBFVCUZXSNUKQQ-UHFFFAOYSA-N
XLogP7.82
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.77
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19712262
N-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 19712158
N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18900683
N-[4-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 19712121
N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 18900702
N-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 19712126
N-[(Z)-3-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22192949
N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 23100911
N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 21168405
N-[(Z)-3-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22192895
N-[(Z)-3-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 22191977
N-[(Z)-3-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22191545

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide (CID 19712154) is N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide is COc1ccc(-c2csc(NC(=O)C(Sc3ccc(NC(=O)C4CCCCC4)cc3)c3ccccc3)n2)cc1OC.
What is the InChIKey of N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide?
The InChIKey is BBFVCUZXSNUKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O4S2/c1-38-27-18-13-23(19-28(27)39-2)26-20-40-32(34-26)35-31(37)29(21-9-5-3-6-10-21)41-25-16-14-24(15-17-25)33-30(36)22-11-7-4-8-12-22/h3,5-6,9-10,13-20,22,29H,4,7-8,11-12H2,1-2H3,(H,33,36)(H,34,35,37).
What are the key properties of N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide?
N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide has a molecular weight of 587.77 g/mol, XLogP of 7.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide is sourced from PubChem (CID 19712154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).