N-(3-acetamido-4-methylphenyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide

C21H21N3O2S2 — CID 55847335

IUPACN-(3-acetamido-4-methylphenyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
SMILESCC(=O)Nc1cc(NC(=O)c2ccc(CSc3nc(C)cs3)cc2)ccc1C
InChIInChI=1S/C21H21N3O2S2/c1-13-4-9-18(10-19(13)23-15(3)25)24-20(26)17-7-5-16(6-8-17)12-28-21-22-14(2)11-27-21/h4-11H,12H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyUGMMMPGQCHPSET-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.26
Rot. Bonds6

About N-(3-acetamido-4-methylphenyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide

N-(3-acetamido-4-methylphenyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide (PubChem CID 55847335) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-(3-acetamido-4-methylphenyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(3-acetamido-4-methylphenyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
PubChem CID55847335
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC NameN-(3-acetamido-4-methylphenyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
SMILESCC(=O)Nc1cc(NC(=O)c2ccc(CSc3nc(C)cs3)cc2)ccc1C
InChIInChI=1S/C21H21N3O2S2/c1-13-4-9-18(10-19(13)23-15(3)25)24-20(26)17-7-5-16(6-8-17)12-28-21-22-14(2)11-27-21/h4-11H,12H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyUGMMMPGQCHPSET-UHFFFAOYSA-N
XLogP5.26
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N,4-dimethyl-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]amino]benzamide
CID 46439270
N-[4-(diethylcarbamoyl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 26899424
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 134016385
4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-pyridin-3-ylbenzamide
CID 27711486
N-(2-fluoro-4-methylphenyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 26522791
N-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 27538951
N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 55960096
4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(6-morpholin-4-yl-3-pyridinyl)benzamide
CID 30091077
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 27712069
N-[3-(2-methoxyethoxy)propyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 55437968
N-[(2R)-1-methoxypropan-2-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 93237660
N-(3-acetamido-4-methylphenyl)-4-(phenylcarbamoylamino)benzamide
CID 55847462

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamido-4-methylphenyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-(3-acetamido-4-methylphenyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide (CID 55847335) is N-(3-acetamido-4-methylphenyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-(3-acetamido-4-methylphenyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-(3-acetamido-4-methylphenyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide is CC(=O)Nc1cc(NC(=O)c2ccc(CSc3nc(C)cs3)cc2)ccc1C.
What is the InChIKey of N-(3-acetamido-4-methylphenyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?
The InChIKey is UGMMMPGQCHPSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-13-4-9-18(10-19(13)23-15(3)25)24-20(26)17-7-5-16(6-8-17)12-28-21-22-14(2)11-27-21/h4-11H,12H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of N-(3-acetamido-4-methylphenyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?
N-(3-acetamido-4-methylphenyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide has a molecular weight of 411.55 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamido-4-methylphenyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 55847335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).