3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide

C16H21ClN2OS — CID 142442834

IUPAC3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide
SMILESCCC(C)C(C)NC(=O)CCc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C16H21ClN2OS/c1-4-10(2)11(3)18-15(20)7-8-16-19-13-6-5-12(17)9-14(13)21-16/h5-6,9-11H,4,7-8H2,1-3H3,(H,18,20)
InChIKeyDVYZQZYMRYVYFX-UHFFFAOYSA-N
MW324.88 g/mol
LogP4.43
Rot. Bonds6

About 3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide

3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide (PubChem CID 142442834) has the molecular formula C16H21ClN2OS and a molecular weight of 324.88 g/mol. Its IUPAC name is 3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide.

Molecular Properties

Compound Name3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide
PubChem CID142442834
Molecular FormulaC16H21ClN2OS
Molecular Weight324.88 g/mol
Exact Mass324.11
IUPAC Name3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide
SMILESCCC(C)C(C)NC(=O)CCc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C16H21ClN2OS/c1-4-10(2)11(3)18-15(20)7-8-16-19-13-6-5-12(17)9-14(13)21-16/h5-6,9-11H,4,7-8H2,1-3H3,(H,18,20)
InChIKeyDVYZQZYMRYVYFX-UHFFFAOYSA-N
XLogP4.43
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.88
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-aminohexanoylamino)-4-methylpentanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide;ethane;formamide
CID 142442833
1,5-bis(6-chloro-1,3-benzothiazol-2-yl)pentan-3-one
CID 174833116
3-(1,3-benzothiazol-2-yl)-N-[1-(2,4-dichlorophenyl)ethyl]propanamide
CID 24643115
(2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide
CID 148995529
3-(1,3-benzothiazol-2-yl)-N-[3,4-bis(4-chlorophenyl)butan-2-yl]propanamide
CID 22270678
3-(1,3-benzothiazol-2-yl)-N-(1,1-diphenylpropan-2-yl)propanamide
CID 46432000
(2S)-N-(2-aminoethyl)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide
CID 153472956
N-[(2S,3S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentyl]-2-cyanoprop-2-enamide
CID 148514767
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
CID 79528112
3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid
CID 43360732
2-(butan-2-ylamino)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 60852655
(2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid
CID 79009269

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide?
The IUPAC name of 3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide (CID 142442834) is 3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide.
What is the SMILES notation for 3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide?
The canonical SMILES for 3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide is CCC(C)C(C)NC(=O)CCc1nc2ccc(Cl)cc2s1.
What is the InChIKey of 3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide?
The InChIKey is DVYZQZYMRYVYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2OS/c1-4-10(2)11(3)18-15(20)7-8-16-19-13-6-5-12(17)9-14(13)21-16/h5-6,9-11H,4,7-8H2,1-3H3,(H,18,20).
What are the key properties of 3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide?
3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide has a molecular weight of 324.88 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide is sourced from PubChem (CID 142442834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).