(3R)-3-[1,3-benzothiazol-5-ylcarbamoyl(methyl)amino]-N-methylbutanamide

C14H18N4O2S — CID 125167132

IUPAC(3R)-3-[1,3-benzothiazol-5-ylcarbamoyl(methyl)amino]-N-methylbutanamide
SMILESCNC(=O)C[C@@H](C)N(C)C(=O)Nc1ccc2scnc2c1
InChIInChI=1S/C14H18N4O2S/c1-9(6-13(19)15-2)18(3)14(20)17-10-4-5-12-11(7-10)16-8-21-12/h4-5,7-9H,6H2,1-3H3,(H,15,19)(H,17,20)/t9-/m1/s1
InChIKeyFRLRSNRKBWJAKO-SECBINFHSA-N
MW306.39 g/mol
LogP2.28
Rot. Bonds4

About (3R)-3-[1,3-benzothiazol-5-ylcarbamoyl(methyl)amino]-N-methylbutanamide

(3R)-3-[1,3-benzothiazol-5-ylcarbamoyl(methyl)amino]-N-methylbutanamide (PubChem CID 125167132) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is (3R)-3-[1,3-benzothiazol-5-ylcarbamoyl(methyl)amino]-N-methylbutanamide.

Molecular Properties

Compound Name(3R)-3-[1,3-benzothiazol-5-ylcarbamoyl(methyl)amino]-N-methylbutanamide
PubChem CID125167132
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name(3R)-3-[1,3-benzothiazol-5-ylcarbamoyl(methyl)amino]-N-methylbutanamide
SMILESCNC(=O)C[C@@H](C)N(C)C(=O)Nc1ccc2scnc2c1
InChIInChI=1S/C14H18N4O2S/c1-9(6-13(19)15-2)18(3)14(20)17-10-4-5-12-11(7-10)16-8-21-12/h4-5,7-9H,6H2,1-3H3,(H,15,19)(H,17,20)/t9-/m1/s1
InChIKeyFRLRSNRKBWJAKO-SECBINFHSA-N
XLogP2.28
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[1,3-benzothiazol-5-ylcarbamoyl(methyl)amino]-N-methylbutanamide 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

N-(1,3-benzothiazol-5-yl)-1,3-benzothiazole-5-carboxamide
CID 131934820
N-(1,3-benzothiazol-5-yl)-3-ethoxypropanamide
CID 131932444
3-[[2-fluoro-5-(propanoylamino)phenyl]carbamoyl-methylamino]-N-methylbutanamide
CID 118769740
N-(1,3-benzothiazol-5-yl)-3-piperidin-3-ylbutanamide
CID 119735647
N-(1,3-benzothiazol-5-yl)-2-(4-ethoxyphenoxy)propanamide
CID 131928789
3-[[3-(1H-imidazol-5-yl)phenyl]carbamoyl-methylamino]-N-methylbutanamide
CID 118774173
N-(1,3-benzothiazol-5-yl)-3-methylthiophene-2-carboxamide
CID 112525687
(1Z)-3-N-(1,3-benzothiazol-5-yl)-1-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,3-diamine
CID 154953173
N-(1,3-benzothiazol-6-yl)-2-(methylamino)propanamide
CID 107805211
N-(1,3-benzothiazol-5-yl)-2-[(dimethylcarbamoylamino)methyl]pyridine-4-carboxamide
CID 112525731
N-(1,3-benzothiazol-5-yl)-3-phenylpropanamide
CID 18585528
(3S)-3-[(2-ethylsulfanylphenyl)carbamoyl-methylamino]-N-methylbutanamide
CID 125177880

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[1,3-benzothiazol-5-ylcarbamoyl(methyl)amino]-N-methylbutanamide?
The IUPAC name of (3R)-3-[1,3-benzothiazol-5-ylcarbamoyl(methyl)amino]-N-methylbutanamide (CID 125167132) is (3R)-3-[1,3-benzothiazol-5-ylcarbamoyl(methyl)amino]-N-methylbutanamide.
What is the SMILES notation for (3R)-3-[1,3-benzothiazol-5-ylcarbamoyl(methyl)amino]-N-methylbutanamide?
The canonical SMILES for (3R)-3-[1,3-benzothiazol-5-ylcarbamoyl(methyl)amino]-N-methylbutanamide is CNC(=O)C[C@@H](C)N(C)C(=O)Nc1ccc2scnc2c1.
What is the InChIKey of (3R)-3-[1,3-benzothiazol-5-ylcarbamoyl(methyl)amino]-N-methylbutanamide?
The InChIKey is FRLRSNRKBWJAKO-SECBINFHSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-9(6-13(19)15-2)18(3)14(20)17-10-4-5-12-11(7-10)16-8-21-12/h4-5,7-9H,6H2,1-3H3,(H,15,19)(H,17,20)/t9-/m1/s1.
What are the key properties of (3R)-3-[1,3-benzothiazol-5-ylcarbamoyl(methyl)amino]-N-methylbutanamide?
(3R)-3-[1,3-benzothiazol-5-ylcarbamoyl(methyl)amino]-N-methylbutanamide has a molecular weight of 306.39 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[1,3-benzothiazol-5-ylcarbamoyl(methyl)amino]-N-methylbutanamide is sourced from PubChem (CID 125167132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).