3-methyl-N-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

C32H27N3O2S2 — CID 19712002

IUPAC3-methyl-N-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
SMILESCc1ccc(-c2csc(NC(=O)C(Sc3ccc(NC(=O)c4cccc(C)c4)cc3)c3ccccc3)n2)cc1
InChIInChI=1S/C32H27N3O2S2/c1-21-11-13-23(14-12-21)28-20-38-32(34-28)35-31(37)29(24-8-4-3-5-9-24)39-27-17-15-26(16-18-27)33-30(36)25-10-6-7-22(2)19-25/h3-20,29H,1-2H3,(H,33,36)(H,34,35,37)
InChIKeyOLFKPFCPAPGQOK-UHFFFAOYSA-N
MW549.72 g/mol
LogP8.15
Rot. Bonds8

About 3-methyl-N-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

3-methyl-N-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (PubChem CID 19712002) has the molecular formula C32H27N3O2S2 and a molecular weight of 549.72 g/mol. Its IUPAC name is 3-methyl-N-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
PubChem CID19712002
Molecular FormulaC32H27N3O2S2
Molecular Weight549.72 g/mol
Exact Mass549.15
IUPAC Name3-methyl-N-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
SMILESCc1ccc(-c2csc(NC(=O)C(Sc3ccc(NC(=O)c4cccc(C)c4)cc3)c3ccccc3)n2)cc1
InChIInChI=1S/C32H27N3O2S2/c1-21-11-13-23(14-12-21)28-20-38-32(34-28)35-31(37)29(24-8-4-3-5-9-24)39-27-17-15-26(16-18-27)33-30(36)25-10-6-7-22(2)19-25/h3-20,29H,1-2H3,(H,33,36)(H,34,35,37)
InChIKeyOLFKPFCPAPGQOK-UHFFFAOYSA-N
XLogP8.15
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]benzamide
CID 19711998
3-methyl-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18900480
3-methoxy-N-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18899631
N-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19712263
N-[(Z)-1-(4-methylphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22192952
N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19712262
N-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22192149
N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23100500
N-[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 23097973
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
(E)-4-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19713272
3-methoxy-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18899616

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The IUPAC name of 3-methyl-N-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (CID 19712002) is 3-methyl-N-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 3-methyl-N-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 3-methyl-N-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is Cc1ccc(-c2csc(NC(=O)C(Sc3ccc(NC(=O)c4cccc(C)c4)cc3)c3ccccc3)n2)cc1.
What is the InChIKey of 3-methyl-N-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The InChIKey is OLFKPFCPAPGQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O2S2/c1-21-11-13-23(14-12-21)28-20-38-32(34-28)35-31(37)29(24-8-4-3-5-9-24)39-27-17-15-26(16-18-27)33-30(36)25-10-6-7-22(2)19-25/h3-20,29H,1-2H3,(H,33,36)(H,34,35,37).
What are the key properties of 3-methyl-N-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
3-methyl-N-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide has a molecular weight of 549.72 g/mol, XLogP of 8.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 19712002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).