(3S)-N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanamide

C22H25N3O2S — CID 29195645

IUPAC(3S)-N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanamide
SMILESCC[C@@](C)(CC(=O)Nc1ccc(NC(C)=O)cc1)Cc1nc2ccccc2s1
InChIInChI=1S/C22H25N3O2S/c1-4-22(3,14-21-25-18-7-5-6-8-19(18)28-21)13-20(27)24-17-11-9-16(10-12-17)23-15(2)26/h5-12H,4,13-14H2,1-3H3,(H,23,26)(H,24,27)/t22-/m0/s1
InChIKeyIBEVQJPPMQTBCS-QFIPXVFZSA-N
MW395.53 g/mol
LogP5.24
Rot. Bonds7

About (3S)-N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanamide

(3S)-N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanamide (PubChem CID 29195645) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is (3S)-N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanamide.

Molecular Properties

Compound Name(3S)-N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanamide
PubChem CID29195645
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name(3S)-N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanamide
SMILESCC[C@@](C)(CC(=O)Nc1ccc(NC(C)=O)cc1)Cc1nc2ccccc2s1
InChIInChI=1S/C22H25N3O2S/c1-4-22(3,14-21-25-18-7-5-6-8-19(18)28-21)13-20(27)24-17-11-9-16(10-12-17)23-15(2)26/h5-12H,4,13-14H2,1-3H3,(H,23,26)(H,24,27)/t22-/m0/s1
InChIKeyIBEVQJPPMQTBCS-QFIPXVFZSA-N
XLogP5.24
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.53
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoate
CID 7129228
N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 60617359
2-[2-(bromomethyl)-2-methylbutyl]-1,3-benzothiazole
CID 104632449
4-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N-(2-methylbutan-2-yl)benzamide
CID 55890681
1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol
CID 79819076
3-(1,3-benzothiazol-2-ylmethyl)-3-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one
CID 17393194
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
N-(4-acetamidophenyl)-2-[1,3-benzothiazol-2-yl(methyl)amino]acetamide
CID 90605410
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-ethylphenyl)acetamide
CID 8801536
2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899482
4-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]-N,N-dimethylbenzamide
CID 8802932
3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid
CID 114899756

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanamide?
The IUPAC name of (3S)-N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanamide (CID 29195645) is (3S)-N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanamide.
What is the SMILES notation for (3S)-N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanamide?
The canonical SMILES for (3S)-N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanamide is CC[C@@](C)(CC(=O)Nc1ccc(NC(C)=O)cc1)Cc1nc2ccccc2s1.
What is the InChIKey of (3S)-N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanamide?
The InChIKey is IBEVQJPPMQTBCS-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-4-22(3,14-21-25-18-7-5-6-8-19(18)28-21)13-20(27)24-17-11-9-16(10-12-17)23-15(2)26/h5-12H,4,13-14H2,1-3H3,(H,23,26)(H,24,27)/t22-/m0/s1.
What are the key properties of (3S)-N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanamide?
(3S)-N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanamide has a molecular weight of 395.53 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanamide is sourced from PubChem (CID 29195645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).