(2S)-3-amino-N-(1,2-benzothiazol-6-yl)-2-methylpropanamide

C11H13N3OS — CID 139505541

IUPAC(2S)-3-amino-N-(1,2-benzothiazol-6-yl)-2-methylpropanamide
SMILESC[C@@H](CN)C(=O)Nc1ccc2cnsc2c1
InChIInChI=1S/C11H13N3OS/c1-7(5-12)11(15)14-9-3-2-8-6-13-16-10(8)4-9/h2-4,6-7H,5,12H2,1H3,(H,14,15)/t7-/m0/s1
InChIKeyRWGDXTMXCPIWAG-ZETCQYMHSA-N
MW235.31 g/mol
LogP1.83
Rot. Bonds3

About (2S)-3-amino-N-(1,2-benzothiazol-6-yl)-2-methylpropanamide

(2S)-3-amino-N-(1,2-benzothiazol-6-yl)-2-methylpropanamide (PubChem CID 139505541) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is (2S)-3-amino-N-(1,2-benzothiazol-6-yl)-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-3-amino-N-(1,2-benzothiazol-6-yl)-2-methylpropanamide
PubChem CID139505541
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name(2S)-3-amino-N-(1,2-benzothiazol-6-yl)-2-methylpropanamide
SMILESC[C@@H](CN)C(=O)Nc1ccc2cnsc2c1
InChIInChI=1S/C11H13N3OS/c1-7(5-12)11(15)14-9-3-2-8-6-13-16-10(8)4-9/h2-4,6-7H,5,12H2,1H3,(H,14,15)/t7-/m0/s1
InChIKeyRWGDXTMXCPIWAG-ZETCQYMHSA-N
XLogP1.83
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-Dimethyl-1,2-benzisothiazol-6-amine
CID 12614603
N-(1,2-benzothiazol-5-yl)-4,4,4-trifluorobutanamide
CID 99833367
1-(1,2-Benzothiazol-6-yl)-3-[(4-fluorophenyl)methyl]urea
CID 70645052
3-amino-N-(7-fluoro-1,2-benzothiazol-6-yl)-2-thiophen-3-ylpropanamide
CID 139491026
(1R)-N-(7-fluoro-1,2-benzothiazol-6-yl)-2-phenylcyclopropane-1-carboxamide
CID 139505501
trans-(1R,2R)-N-(7-fluoro-1,2-benzothiazol-6-yl)-2-phenylcyclopropane-1-carboxamide
CID 156187493
tert-butyl N-(7-fluoro-1,2-benzothiazol-6-yl)carbamate
CID 166539675
7-fluoro-N-methyl-1,2-benzothiazol-6-amine
CID 167245097
N,N-diethyl-1,2-benzothiazol-6-amine
CID 12614604
2-(1,2-benzothiazol-5-ylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 99799576
N-(1,2-benzothiazol-5-yl)-2-fluoroprop-2-enamide
CID 167960801
N-(1,2-benzothiazol-5-yl)-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide
CID 172889039

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-N-(1,2-benzothiazol-6-yl)-2-methylpropanamide?
The IUPAC name of (2S)-3-amino-N-(1,2-benzothiazol-6-yl)-2-methylpropanamide (CID 139505541) is (2S)-3-amino-N-(1,2-benzothiazol-6-yl)-2-methylpropanamide.
What is the SMILES notation for (2S)-3-amino-N-(1,2-benzothiazol-6-yl)-2-methylpropanamide?
The canonical SMILES for (2S)-3-amino-N-(1,2-benzothiazol-6-yl)-2-methylpropanamide is C[C@@H](CN)C(=O)Nc1ccc2cnsc2c1.
What is the InChIKey of (2S)-3-amino-N-(1,2-benzothiazol-6-yl)-2-methylpropanamide?
The InChIKey is RWGDXTMXCPIWAG-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-7(5-12)11(15)14-9-3-2-8-6-13-16-10(8)4-9/h2-4,6-7H,5,12H2,1H3,(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-3-amino-N-(1,2-benzothiazol-6-yl)-2-methylpropanamide?
(2S)-3-amino-N-(1,2-benzothiazol-6-yl)-2-methylpropanamide has a molecular weight of 235.31 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-N-(1,2-benzothiazol-6-yl)-2-methylpropanamide is sourced from PubChem (CID 139505541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).