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

C27H24BrN3O2S2 — CID 18900400

IUPACN-[3-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccccc2C)c1)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C27H24BrN3O2S2/c1-3-24(26(33)31-27-30-23(16-34-27)18-11-13-19(28)14-12-18)35-21-9-6-8-20(15-21)29-25(32)22-10-5-4-7-17(22)2/h4-16,24H,3H2,1-2H3,(H,29,32)(H,30,31,33)
InChIKeyLOLRGUBLBNWBRU-UHFFFAOYSA-N
MW566.55 g/mol
LogP7.64
Rot. Bonds8

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

N-[3-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide (PubChem CID 18900400) has the molecular formula C27H24BrN3O2S2 and a molecular weight of 566.55 g/mol. Its IUPAC name is N-[3-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide
PubChem CID18900400
Molecular FormulaC27H24BrN3O2S2
Molecular Weight566.55 g/mol
Exact Mass565.05
IUPAC NameN-[3-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccccc2C)c1)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C27H24BrN3O2S2/c1-3-24(26(33)31-27-30-23(16-34-27)18-11-13-19(28)14-12-18)35-21-9-6-8-20(15-21)29-25(32)22-10-5-4-7-17(22)2/h4-16,24H,3H2,1-2H3,(H,29,32)(H,30,31,33)
InChIKeyLOLRGUBLBNWBRU-UHFFFAOYSA-N
XLogP7.64
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.55
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18900390
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide
CID 19316009
2-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895080
2,6-dimethoxy-N-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18900765
4-fluoro-N-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylphenyl]benzamide
CID 18899822
2-methyl-N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18900354
8-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18895512
3-methoxy-N-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18899613
N-[(E)-1-(3-bromophenyl)-3-[3-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19304489
N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906551
2-methyl-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906570
2-[3-(butanoylamino)phenyl]sulfanyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]butanamide
CID 18899167

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide?
The IUPAC name of N-[3-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide (CID 18900400) is N-[3-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide?
The canonical SMILES for N-[3-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide is CCC(Sc1cccc(NC(=O)c2ccccc2C)c1)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of N-[3-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide?
The InChIKey is LOLRGUBLBNWBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrN3O2S2/c1-3-24(26(33)31-27-30-23(16-34-27)18-11-13-19(28)14-12-18)35-21-9-6-8-20(15-21)29-25(32)22-10-5-4-7-17(22)2/h4-16,24H,3H2,1-2H3,(H,29,32)(H,30,31,33).
What are the key properties of N-[3-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide?
N-[3-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide has a molecular weight of 566.55 g/mol, XLogP of 7.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide is sourced from PubChem (CID 18900400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).