N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]butanamide

C18H18N2OS — CID 739215

IUPACN-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]butanamide
SMILESCCCC(=O)Nc1cccc(-c2nc3ccccc3s2)c1C
InChIInChI=1S/C18H18N2OS/c1-3-7-17(21)19-14-10-6-8-13(12(14)2)18-20-15-9-4-5-11-16(15)22-18/h4-6,8-11H,3,7H2,1-2H3,(H,19,21)
InChIKeyXYIZJGPYEJNTHC-UHFFFAOYSA-N
MW310.42 g/mol
LogP5.01
Rot. Bonds4

About N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]butanamide

N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]butanamide (PubChem CID 739215) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]butanamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]butanamide
PubChem CID739215
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]butanamide
SMILESCCCC(=O)Nc1cccc(-c2nc3ccccc3s2)c1C
InChIInChI=1S/C18H18N2OS/c1-3-7-17(21)19-14-10-6-8-13(12(14)2)18-20-15-9-4-5-11-16(15)22-18/h4-6,8-11H,3,7H2,1-2H3,(H,19,21)
InChIKeyXYIZJGPYEJNTHC-UHFFFAOYSA-N
XLogP5.01
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.42
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]propanamide
CID 1345272
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-(2-methylphenoxy)acetamide
CID 1396043
N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]butanamide
CID 918649
[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]thiourea
CID 28692773
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propoxybenzamide
CID 2298598
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]butanamide
CID 739213
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-phenylbutanamide
CID 55757331
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 16599570
3-(1,3-benzothiazol-2-yl)-N-(2,3-dimethylphenyl)propanamide
CID 7964922
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
CID 953197
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(furan-2-yl)propanamide
CID 9361546
2-amino-5-[2-(1,3-benzothiazol-2-yl)anilino]-5-oxopentanoic acid
CID 131973516

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]butanamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]butanamide (CID 739215) is N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]butanamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]butanamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]butanamide is CCCC(=O)Nc1cccc(-c2nc3ccccc3s2)c1C.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]butanamide?
The InChIKey is XYIZJGPYEJNTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-3-7-17(21)19-14-10-6-8-13(12(14)2)18-20-15-9-4-5-11-16(15)22-18/h4-6,8-11H,3,7H2,1-2H3,(H,19,21).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]butanamide?
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]butanamide has a molecular weight of 310.42 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]butanamide is sourced from PubChem (CID 739215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).