(2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide

C15H21N3OS — CID 8849998

IUPAC(2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide
SMILESCCC(CC)NC(=O)[C@@H](C)Nc1nc2ccccc2s1
InChIInChI=1S/C15H21N3OS/c1-4-11(5-2)17-14(19)10(3)16-15-18-12-8-6-7-9-13(12)20-15/h6-11H,4-5H2,1-3H3,(H,16,18)(H,17,19)/t10-/m1/s1
InChIKeyIWTNEWQYBFFRIK-SNVBAGLBSA-N
MW291.42 g/mol
LogP3.40
Rot. Bonds6

About (2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide

(2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide (PubChem CID 8849998) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is (2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide
PubChem CID8849998
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name(2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide
SMILESCCC(CC)NC(=O)[C@@H](C)Nc1nc2ccccc2s1
InChIInChI=1S/C15H21N3OS/c1-4-11(5-2)17-14(19)10(3)16-15-18-12-8-6-7-9-13(12)20-15/h6-11H,4-5H2,1-3H3,(H,16,18)(H,17,19)/t10-/m1/s1
InChIKeyIWTNEWQYBFFRIK-SNVBAGLBSA-N
XLogP3.40
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
N-butan-2-yl-1,3-benzothiazol-2-amine
CID 591708
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-cycloheptylpropanamide
CID 25487919
N-(1,3-benzothiazol-2-yl)-2-hydroxybutanamide;silver
CID 87950103
(2S)-2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-chlorophenyl)acetyl]propanehydrazide
CID 40812478
methyl (E)-4-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]but-2-enoate
CID 154801902
(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
CID 35751476
5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic acid
CID 55156366
N-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropanamide
CID 57299473
N'-[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-2-fluorobenzohydrazide
CID 41248411
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135811905
(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135811904

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide?
The IUPAC name of (2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide (CID 8849998) is (2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide.
What is the SMILES notation for (2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide?
The canonical SMILES for (2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide is CCC(CC)NC(=O)[C@@H](C)Nc1nc2ccccc2s1.
What is the InChIKey of (2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide?
The InChIKey is IWTNEWQYBFFRIK-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-4-11(5-2)17-14(19)10(3)16-15-18-12-8-6-7-9-13(12)20-15/h6-11H,4-5H2,1-3H3,(H,16,18)(H,17,19)/t10-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide?
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide has a molecular weight of 291.42 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide is sourced from PubChem (CID 8849998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).