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

C28H27N3O3S2 — CID 18900475

IUPACN-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide
SMILESCCC(Sc1cccc(NC(=O)c2cccc(C)c2)c1)C(=O)Nc1nc(-c2cccc(OC)c2)cs1
InChIInChI=1S/C28H27N3O3S2/c1-4-25(27(33)31-28-30-24(17-35-28)19-9-6-12-22(15-19)34-3)36-23-13-7-11-21(16-23)29-26(32)20-10-5-8-18(2)14-20/h5-17,25H,4H2,1-3H3,(H,29,32)(H,30,31,33)
InChIKeyJCFFQYSHEFKSMU-UHFFFAOYSA-N
MW517.68 g/mol
LogP6.89
Rot. Bonds9

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

N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide (PubChem CID 18900475) has the molecular formula C28H27N3O3S2 and a molecular weight of 517.68 g/mol. Its IUPAC name is N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide
PubChem CID18900475
Molecular FormulaC28H27N3O3S2
Molecular Weight517.68 g/mol
Exact Mass517.15
IUPAC NameN-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide
SMILESCCC(Sc1cccc(NC(=O)c2cccc(C)c2)c1)C(=O)Nc1nc(-c2cccc(OC)c2)cs1
InChIInChI=1S/C28H27N3O3S2/c1-4-25(27(33)31-28-30-24(17-35-28)19-9-6-12-22(15-19)34-3)36-23-13-7-11-21(16-23)29-26(32)20-10-5-8-18(2)14-20/h5-17,25H,4H2,1-3H3,(H,29,32)(H,30,31,33)
InChIKeyJCFFQYSHEFKSMU-UHFFFAOYSA-N
XLogP6.89
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.68
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methoxy-N-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18899613
4-[[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18895303
3-methoxy-N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18899575
N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18900539
2,6-dimethoxy-N-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18900765
N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18900755
4-fluoro-N-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylphenyl]benzamide
CID 18899822
N-[(E)-3-[3-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19304131
3-methoxy-N-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18899631
N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19302620
2-(3-acetamidophenyl)sulfanyl-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 18898999
3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906859

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide?
The IUPAC name of N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide (CID 18900475) is N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide?
The canonical SMILES for N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide is CCC(Sc1cccc(NC(=O)c2cccc(C)c2)c1)C(=O)Nc1nc(-c2cccc(OC)c2)cs1.
What is the InChIKey of N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide?
The InChIKey is JCFFQYSHEFKSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S2/c1-4-25(27(33)31-28-30-24(17-35-28)19-9-6-12-22(15-19)34-3)36-23-13-7-11-21(16-23)29-26(32)20-10-5-8-18(2)14-20/h5-17,25H,4H2,1-3H3,(H,29,32)(H,30,31,33).
What are the key properties of N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide?
N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide has a molecular weight of 517.68 g/mol, XLogP of 6.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide is sourced from PubChem (CID 18900475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).