4-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N-(2-methylbutan-2-yl)benzamide

C22H25N3O2S2 — CID 55890681

IUPAC4-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N-(2-methylbutan-2-yl)benzamide
SMILESCCC(C)(C)NC(=O)c1ccc(NC(=O)CSCc2nc3ccccc3s2)cc1
InChIInChI=1S/C22H25N3O2S2/c1-4-22(2,3)25-21(27)15-9-11-16(12-10-15)23-19(26)13-28-14-20-24-17-7-5-6-8-18(17)29-20/h5-12H,4,13-14H2,1-3H3,(H,23,26)(H,25,27)
InChIKeyLURQWZUVUIPGMZ-UHFFFAOYSA-N
MW427.60 g/mol
LogP5.09
Rot. Bonds8

About 4-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N-(2-methylbutan-2-yl)benzamide

4-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N-(2-methylbutan-2-yl)benzamide (PubChem CID 55890681) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is 4-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N-(2-methylbutan-2-yl)benzamide.

Molecular Properties

Compound Name4-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N-(2-methylbutan-2-yl)benzamide
PubChem CID55890681
Molecular FormulaC22H25N3O2S2
Molecular Weight427.60 g/mol
Exact Mass427.14
IUPAC Name4-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N-(2-methylbutan-2-yl)benzamide
SMILESCCC(C)(C)NC(=O)c1ccc(NC(=O)CSCc2nc3ccccc3s2)cc1
InChIInChI=1S/C22H25N3O2S2/c1-4-22(2,3)25-21(27)15-9-11-16(12-10-15)23-19(26)13-28-14-20-24-17-7-5-6-8-18(17)29-20/h5-12H,4,13-14H2,1-3H3,(H,23,26)(H,25,27)
InChIKeyLURQWZUVUIPGMZ-UHFFFAOYSA-N
XLogP5.09
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.60
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N-(2-methylbutan-2-yl)benzamide 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

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[4-(tetrazol-1-yl)phenyl]acetamide
CID 17412222
(3S)-N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanamide
CID 29195645
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-chloro-2-(dimethylamino)phenyl]acetamide
CID 55763157
N-[3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide
CID 55708084
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 17296174
4-[(2-aminoacetyl)amino]-N-(2-methylbutan-2-yl)benzamide
CID 119297460
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 8883135
2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-chloro-N-propylbenzamide
CID 55896242
(2R)-2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N,4-dimethylpentanamide
CID 51954510
N-(4-acetylphenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 687281
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(1-methoxypropan-2-yl)acetamide
CID 51144184
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide
CID 38810609

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N-(2-methylbutan-2-yl)benzamide?
The IUPAC name of 4-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N-(2-methylbutan-2-yl)benzamide (CID 55890681) is 4-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N-(2-methylbutan-2-yl)benzamide.
What is the SMILES notation for 4-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N-(2-methylbutan-2-yl)benzamide?
The canonical SMILES for 4-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N-(2-methylbutan-2-yl)benzamide is CCC(C)(C)NC(=O)c1ccc(NC(=O)CSCc2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N-(2-methylbutan-2-yl)benzamide?
The InChIKey is LURQWZUVUIPGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c1-4-22(2,3)25-21(27)15-9-11-16(12-10-15)23-19(26)13-28-14-20-24-17-7-5-6-8-18(17)29-20/h5-12H,4,13-14H2,1-3H3,(H,23,26)(H,25,27).
What are the key properties of 4-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N-(2-methylbutan-2-yl)benzamide?
4-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N-(2-methylbutan-2-yl)benzamide has a molecular weight of 427.60 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N-(2-methylbutan-2-yl)benzamide is sourced from PubChem (CID 55890681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).