(2S)-N-(1,3-benzothiazol-2-yl)-2-(carbamoylamino)-3-methylbutanamide

C13H16N4O2S — CID 8928085

IUPAC(2S)-N-(1,3-benzothiazol-2-yl)-2-(carbamoylamino)-3-methylbutanamide
SMILESCC(C)[C@H](NC(N)=O)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C13H16N4O2S/c1-7(2)10(16-12(14)19)11(18)17-13-15-8-5-3-4-6-9(8)20-13/h3-7,10H,1-2H3,(H3,14,16,19)(H,15,17,18)/t10-/m0/s1
InChIKeyPDJFYFXHMPZFKG-JTQLQIEISA-N
MW292.36 g/mol
LogP1.93
Rot. Bonds4

About (2S)-N-(1,3-benzothiazol-2-yl)-2-(carbamoylamino)-3-methylbutanamide

(2S)-N-(1,3-benzothiazol-2-yl)-2-(carbamoylamino)-3-methylbutanamide (PubChem CID 8928085) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-2-yl)-2-(carbamoylamino)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzothiazol-2-yl)-2-(carbamoylamino)-3-methylbutanamide
PubChem CID8928085
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name(2S)-N-(1,3-benzothiazol-2-yl)-2-(carbamoylamino)-3-methylbutanamide
SMILESCC(C)[C@H](NC(N)=O)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C13H16N4O2S/c1-7(2)10(16-12(14)19)11(18)17-13-15-8-5-3-4-6-9(8)20-13/h3-7,10H,1-2H3,(H3,14,16,19)(H,15,17,18)/t10-/m0/s1
InChIKeyPDJFYFXHMPZFKG-JTQLQIEISA-N
XLogP1.93
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride
CID 119262464
N-[1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 4811593
(2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(carbamoylamino)-N,3-dimethylbutanamide
CID 9406511
N-[(2S)-1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2388119
(2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide
CID 8882295
N-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropanamide
CID 57299473
N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
CID 15945145
N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide
CID 51963667
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
N-(1,3-benzothiazol-2-yl)-2-hydroxybutanamide;silver
CID 87950103
2-amino-N-(1,3-benzothiazol-2-yl)-3-methoxypropanamide
CID 81081342
2-acetamido-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 18774937

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzothiazol-2-yl)-2-(carbamoylamino)-3-methylbutanamide?
The IUPAC name of (2S)-N-(1,3-benzothiazol-2-yl)-2-(carbamoylamino)-3-methylbutanamide (CID 8928085) is (2S)-N-(1,3-benzothiazol-2-yl)-2-(carbamoylamino)-3-methylbutanamide.
What is the SMILES notation for (2S)-N-(1,3-benzothiazol-2-yl)-2-(carbamoylamino)-3-methylbutanamide?
The canonical SMILES for (2S)-N-(1,3-benzothiazol-2-yl)-2-(carbamoylamino)-3-methylbutanamide is CC(C)[C@H](NC(N)=O)C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of (2S)-N-(1,3-benzothiazol-2-yl)-2-(carbamoylamino)-3-methylbutanamide?
The InChIKey is PDJFYFXHMPZFKG-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-7(2)10(16-12(14)19)11(18)17-13-15-8-5-3-4-6-9(8)20-13/h3-7,10H,1-2H3,(H3,14,16,19)(H,15,17,18)/t10-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzothiazol-2-yl)-2-(carbamoylamino)-3-methylbutanamide?
(2S)-N-(1,3-benzothiazol-2-yl)-2-(carbamoylamino)-3-methylbutanamide has a molecular weight of 292.36 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzothiazol-2-yl)-2-(carbamoylamino)-3-methylbutanamide is sourced from PubChem (CID 8928085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).