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

C28H33N3O4S2 — CID 18900683

IUPACN-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
SMILESCCC(Sc1cccc(NC(=O)C2CCCCC2)c1)C(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1
InChIInChI=1S/C28H33N3O4S2/c1-4-25(37-21-12-8-11-20(16-21)29-26(32)18-9-6-5-7-10-18)27(33)31-28-30-22(17-36-28)19-13-14-23(34-2)24(15-19)35-3/h8,11-18,25H,4-7,9-10H2,1-3H3,(H,29,32)(H,30,31,33)
InChIKeyJIPDOOMYWKSVCR-UHFFFAOYSA-N
MW539.72 g/mol
LogP6.86
Rot. Bonds10

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

N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide (PubChem CID 18900683) has the molecular formula C28H33N3O4S2 and a molecular weight of 539.72 g/mol. Its IUPAC name is N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
PubChem CID18900683
Molecular FormulaC28H33N3O4S2
Molecular Weight539.72 g/mol
Exact Mass539.19
IUPAC NameN-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
SMILESCCC(Sc1cccc(NC(=O)C2CCCCC2)c1)C(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1
InChIInChI=1S/C28H33N3O4S2/c1-4-25(37-21-12-8-11-20(16-21)29-26(32)18-9-6-5-7-10-18)27(33)31-28-30-22(17-36-28)19-13-14-23(34-2)24(15-19)35-3/h8,11-18,25H,4-7,9-10H2,1-3H3,(H,29,32)(H,30,31,33)
InChIKeyJIPDOOMYWKSVCR-UHFFFAOYSA-N
XLogP6.86
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18900755
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19316076
N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18900539
N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18899101
N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18899103
N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 19712154
2,6-dimethoxy-N-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18900765
N-[(Z)-3-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19304196
N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 18900702
N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19302756
N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18900651
6-[[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18895233

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide (CID 18900683) is N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide is CCC(Sc1cccc(NC(=O)C2CCCCC2)c1)C(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1.
What is the InChIKey of N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?
The InChIKey is JIPDOOMYWKSVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S2/c1-4-25(37-21-12-8-11-20(16-21)29-26(32)18-9-6-5-7-10-18)27(33)31-28-30-22(17-36-28)19-13-14-23(34-2)24(15-19)35-3/h8,11-18,25H,4-7,9-10H2,1-3H3,(H,29,32)(H,30,31,33).
What are the key properties of N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?
N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide has a molecular weight of 539.72 g/mol, XLogP of 6.86, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide is sourced from PubChem (CID 18900683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).