N-[3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide

C21H23N3O2S2 — CID 55708084

IUPACN-[3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide
SMILESCc1ccc(NC(=O)C(C)C)cc1NC(=O)CSCc1nc2ccccc2s1
InChIInChI=1S/C21H23N3O2S2/c1-13(2)21(26)22-15-9-8-14(3)17(10-15)23-19(25)11-27-12-20-24-16-6-4-5-7-18(16)28-20/h4-10,13H,11-12H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyRXRVCXLQTSOJMD-UHFFFAOYSA-N
MW413.57 g/mol
LogP5.07
Rot. Bonds7

About N-[3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide

N-[3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide (PubChem CID 55708084) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-[3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide
PubChem CID55708084
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC NameN-[3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide
SMILESCc1ccc(NC(=O)C(C)C)cc1NC(=O)CSCc1nc2ccccc2s1
InChIInChI=1S/C21H23N3O2S2/c1-13(2)21(26)22-15-9-8-14(3)17(10-15)23-19(25)11-27-12-20-24-16-6-4-5-7-18(16)28-20/h4-10,13H,11-12H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyRXRVCXLQTSOJMD-UHFFFAOYSA-N
XLogP5.07
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N,4-dimethylpentanamide
CID 51954510
2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-chloro-N-propylbenzamide
CID 55896242
N-[3-[[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]amino]-4-methylphenyl]propanamide
CID 46467466
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide
CID 38810609
N-[3-[(3-amino-3-phenylpropanoyl)amino]-4-methylphenyl]-2-methylpropanamide
CID 119949941
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-chloro-2-(dimethylamino)phenyl]acetamide
CID 55763157
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(1-methoxypropan-2-yl)acetamide
CID 51144184
2-methyl-N-[4-methyl-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]phenyl]propanamide
CID 55708476
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 9384981
N-[3-(3-aminopropanoylamino)-4-methylphenyl]-2-methylpropanamide
CID 82034485
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[4-(tetrazol-1-yl)phenyl]acetamide
CID 17412222
4-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N-(2-methylbutan-2-yl)benzamide
CID 55890681

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide (CID 55708084) is N-[3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide is Cc1ccc(NC(=O)C(C)C)cc1NC(=O)CSCc1nc2ccccc2s1.
What is the InChIKey of N-[3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide?
The InChIKey is RXRVCXLQTSOJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-13(2)21(26)22-15-9-8-14(3)17(10-15)23-19(25)11-27-12-20-24-16-6-4-5-7-18(16)28-20/h4-10,13H,11-12H2,1-3H3,(H,22,26)(H,23,25).
What are the key properties of N-[3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide?
N-[3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide has a molecular weight of 413.57 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide is sourced from PubChem (CID 55708084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).