3-chloro-N-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide

C28H26ClN3O2S2 — CID 18899975

IUPAC3-chloro-N-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
SMILESCCC(Sc1cccc(NC(=O)c2cccc(Cl)c2)c1)C(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1
InChIInChI=1S/C28H26ClN3O2S2/c1-4-24(27(34)32-28-31-25(18(3)35-28)19-13-11-17(2)12-14-19)36-23-10-6-9-22(16-23)30-26(33)20-7-5-8-21(29)15-20/h5-16,24H,4H2,1-3H3,(H,30,33)(H,31,32,34)
InChIKeyBDNHDJGQCIQVSN-UHFFFAOYSA-N
MW536.12 g/mol
LogP7.84
Rot. Bonds8

About 3-chloro-N-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide

3-chloro-N-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide (PubChem CID 18899975) has the molecular formula C28H26ClN3O2S2 and a molecular weight of 536.12 g/mol. Its IUPAC name is 3-chloro-N-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
PubChem CID18899975
Molecular FormulaC28H26ClN3O2S2
Molecular Weight536.12 g/mol
Exact Mass535.12
IUPAC Name3-chloro-N-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
SMILESCCC(Sc1cccc(NC(=O)c2cccc(Cl)c2)c1)C(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1
InChIInChI=1S/C28H26ClN3O2S2/c1-4-24(27(34)32-28-31-25(18(3)35-28)19-13-11-17(2)12-14-19)36-23-10-6-9-22(16-23)30-26(33)20-7-5-8-21(29)15-20/h5-16,24H,4H2,1-3H3,(H,30,33)(H,31,32,34)
InChIKeyBDNHDJGQCIQVSN-UHFFFAOYSA-N
XLogP7.84
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.12
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18899993
8-[[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18895523
N-[(Z)-3-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19304064
3-chloro-N-[3-[1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18904852
N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19302912
4-methyl-N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 19299009
4-methyl-N-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18900568
ethyl 2-[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 18910508
N-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907137
3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906859
3-methoxy-N-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18899613
N-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide
CID 18903385

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide?
The IUPAC name of 3-chloro-N-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide (CID 18899975) is 3-chloro-N-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 3-chloro-N-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide is CCC(Sc1cccc(NC(=O)c2cccc(Cl)c2)c1)C(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1.
What is the InChIKey of 3-chloro-N-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide?
The InChIKey is BDNHDJGQCIQVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O2S2/c1-4-24(27(34)32-28-31-25(18(3)35-28)19-13-11-17(2)12-14-19)36-23-10-6-9-22(16-23)30-26(33)20-7-5-8-21(29)15-20/h5-16,24H,4H2,1-3H3,(H,30,33)(H,31,32,34).
What are the key properties of 3-chloro-N-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide?
3-chloro-N-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 536.12 g/mol, XLogP of 7.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18899975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).