4-[(2-phenylsulfanylacetyl)amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide

C21H21N3O2S2 — CID 22170823

IUPAC4-[(2-phenylsulfanylacetyl)amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
SMILESCC(C)c1cnc(NC(=O)c2ccc(NC(=O)CSc3ccccc3)cc2)s1
InChIInChI=1S/C21H21N3O2S2/c1-14(2)18-12-22-21(28-18)24-20(26)15-8-10-16(11-9-15)23-19(25)13-27-17-6-4-3-5-7-17/h3-12,14H,13H2,1-2H3,(H,23,25)(H,22,24,26)
InChIKeyRVULDJJSWAYSQQ-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.25
Rot. Bonds7

About 4-[(2-phenylsulfanylacetyl)amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide

4-[(2-phenylsulfanylacetyl)amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide (PubChem CID 22170823) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 4-[(2-phenylsulfanylacetyl)amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[(2-phenylsulfanylacetyl)amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
PubChem CID22170823
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC Name4-[(2-phenylsulfanylacetyl)amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
SMILESCC(C)c1cnc(NC(=O)c2ccc(NC(=O)CSc3ccccc3)cc2)s1
InChIInChI=1S/C21H21N3O2S2/c1-14(2)18-12-22-21(28-18)24-20(26)15-8-10-16(11-9-15)23-19(25)13-27-17-6-4-3-5-7-17/h3-12,14H,13H2,1-2H3,(H,23,25)(H,22,24,26)
InChIKeyRVULDJJSWAYSQQ-UHFFFAOYSA-N
XLogP5.25
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(2-phenylsulfanylacetyl)amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide with MolForge

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Related Compounds

4-(hydroxymethyl)-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170724
methyl 4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoate
CID 22170458
4-ethoxy-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170489
4-cyano-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170568
2-[4-[(2-aminoacetyl)amino]phenyl]-N-(5-propan-2-yl-1,3-thiazol-2-yl)acetamide
CID 10131664
methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 807677
N-[4-[(2R)-1-oxo-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]phenyl]pyridine-4-carboxamide
CID 10111250
4-fluoro-N-[4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide
CID 22777816
N-[4-methoxy-6-[(2-phenylsulfanylacetyl)amino]-1,3-benzothiazol-2-yl]benzamide
CID 46291081
N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3421974
N-(5-propan-2-yl-1,3-thiazol-2-yl)-2-[4-[(2-pyridin-3-ylacetyl)amino]phenyl]acetamide
CID 11383851
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545

Frequently Asked Questions

What is the IUPAC name of 4-[(2-phenylsulfanylacetyl)amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[(2-phenylsulfanylacetyl)amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide (CID 22170823) is 4-[(2-phenylsulfanylacetyl)amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[(2-phenylsulfanylacetyl)amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[(2-phenylsulfanylacetyl)amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide is CC(C)c1cnc(NC(=O)c2ccc(NC(=O)CSc3ccccc3)cc2)s1.
What is the InChIKey of 4-[(2-phenylsulfanylacetyl)amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide?
The InChIKey is RVULDJJSWAYSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-14(2)18-12-22-21(28-18)24-20(26)15-8-10-16(11-9-15)23-19(25)13-27-17-6-4-3-5-7-17/h3-12,14H,13H2,1-2H3,(H,23,25)(H,22,24,26).
What are the key properties of 4-[(2-phenylsulfanylacetyl)amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide?
4-[(2-phenylsulfanylacetyl)amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide has a molecular weight of 411.55 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-phenylsulfanylacetyl)amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 22170823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).