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

C32H33N3O3S2 — CID 18900702

IUPACN-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
SMILESCCOc1ccc(-c2csc(NC(=O)C(Sc3cccc(NC(=O)C4CCCCC4)c3)c3ccccc3)n2)cc1
InChIInChI=1S/C32H33N3O3S2/c1-2-38-26-18-16-22(17-19-26)28-21-39-32(34-28)35-31(37)29(23-10-5-3-6-11-23)40-27-15-9-14-25(20-27)33-30(36)24-12-7-4-8-13-24/h3,5-6,9-11,14-21,24,29H,2,4,7-8,12-13H2,1H3,(H,33,36)(H,34,35,37)
InChIKeyKDJJXYKNHRCSGG-UHFFFAOYSA-N
MW571.77 g/mol
LogP8.20
Rot. Bonds10

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

N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide (PubChem CID 18900702) has the molecular formula C32H33N3O3S2 and a molecular weight of 571.77 g/mol. Its IUPAC name is N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
PubChem CID18900702
Molecular FormulaC32H33N3O3S2
Molecular Weight571.77 g/mol
Exact Mass571.20
IUPAC NameN-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
SMILESCCOc1ccc(-c2csc(NC(=O)C(Sc3cccc(NC(=O)C4CCCCC4)c3)c3ccccc3)n2)cc1
InChIInChI=1S/C32H33N3O3S2/c1-2-38-26-18-16-22(17-19-26)28-21-39-32(34-28)35-31(37)29(23-10-5-3-6-11-23)40-27-15-9-14-25(20-27)33-30(36)24-12-7-4-8-13-24/h3,5-6,9-11,14-21,24,29H,2,4,7-8,12-13H2,1H3,(H,33,36)(H,34,35,37)
InChIKeyKDJJXYKNHRCSGG-UHFFFAOYSA-N
XLogP8.20
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.77
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18899694
8-[[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18895530
N-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 18900699
N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 19712154
N-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19712263
N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 23098886
6-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18895188
N-[(E)-3-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19303063
N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19303280
N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18900683
N-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 19712158
N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19302055

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide (CID 18900702) is N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide is CCOc1ccc(-c2csc(NC(=O)C(Sc3cccc(NC(=O)C4CCCCC4)c3)c3ccccc3)n2)cc1.
What is the InChIKey of N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide?
The InChIKey is KDJJXYKNHRCSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O3S2/c1-2-38-26-18-16-22(17-19-26)28-21-39-32(34-28)35-31(37)29(23-10-5-3-6-11-23)40-27-15-9-14-25(20-27)33-30(36)24-12-7-4-8-13-24/h3,5-6,9-11,14-21,24,29H,2,4,7-8,12-13H2,1H3,(H,33,36)(H,34,35,37).
What are the key properties of N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide?
N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide has a molecular weight of 571.77 g/mol, XLogP of 8.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide is sourced from PubChem (CID 18900702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).