N-[(4-pentylphenyl)methyl]-1,3-benzothiazole-6-carboxamide

C20H22N2OS — CID 59192291

IUPACN-[(4-pentylphenyl)methyl]-1,3-benzothiazole-6-carboxamide
SMILESCCCCCc1ccc(CNC(=O)c2ccc3ncsc3c2)cc1
InChIInChI=1S/C20H22N2OS/c1-2-3-4-5-15-6-8-16(9-7-15)13-21-20(23)17-10-11-18-19(12-17)24-14-22-18/h6-12,14H,2-5,13H2,1H3,(H,21,23)
InChIKeyAPLOLOIXHBQFOV-UHFFFAOYSA-N
MW338.48 g/mol
LogP4.96
Rot. Bonds7

About N-[(4-pentylphenyl)methyl]-1,3-benzothiazole-6-carboxamide

N-[(4-pentylphenyl)methyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 59192291) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is N-[(4-pentylphenyl)methyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(4-pentylphenyl)methyl]-1,3-benzothiazole-6-carboxamide
PubChem CID59192291
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC NameN-[(4-pentylphenyl)methyl]-1,3-benzothiazole-6-carboxamide
SMILESCCCCCc1ccc(CNC(=O)c2ccc3ncsc3c2)cc1
InChIInChI=1S/C20H22N2OS/c1-2-3-4-5-15-6-8-16(9-7-15)13-21-20(23)17-10-11-18-19(12-17)24-14-22-18/h6-12,14H,2-5,13H2,1H3,(H,21,23)
InChIKeyAPLOLOIXHBQFOV-UHFFFAOYSA-N
XLogP4.96
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1H-pyrazol-4-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 60735987
N-(2-methylprop-2-enyl)-1,3-benzothiazole-6-carboxamide
CID 114618628
N-(2-amino-2-methylpropyl)-1,3-benzothiazole-6-carboxamide
CID 23111144
N-(2-ethyl-2-hydroxybutyl)-1,3-benzothiazole-6-carboxamide
CID 65112231
N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-1,3-benzothiazole-6-carboxamide
CID 9292042
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 17397618
N-but-2-ynyl-1,3-benzothiazole-6-carboxamide;ethane
CID 143657790
N,N-diethyl-1,3-benzothiazole-6-carboxamide
CID 60635901
N-[2-ethyl-2-(hydroxymethyl)butyl]-1,3-benzothiazole-6-carboxamide
CID 103843357
N-[(2R)-2-hydroxy-2-methyl-4-phenylbutyl]-1,3-benzothiazole-6-carboxamide
CID 99873823
N-[2-(5-acetylthiophen-2-yl)ethyl]-1,3-benzothiazole-6-carboxamide
CID 91817346
2-[(1,3-benzothiazole-6-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379878

Frequently Asked Questions

What is the IUPAC name of N-[(4-pentylphenyl)methyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(4-pentylphenyl)methyl]-1,3-benzothiazole-6-carboxamide (CID 59192291) is N-[(4-pentylphenyl)methyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(4-pentylphenyl)methyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(4-pentylphenyl)methyl]-1,3-benzothiazole-6-carboxamide is CCCCCc1ccc(CNC(=O)c2ccc3ncsc3c2)cc1.
What is the InChIKey of N-[(4-pentylphenyl)methyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is APLOLOIXHBQFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-2-3-4-5-15-6-8-16(9-7-15)13-21-20(23)17-10-11-18-19(12-17)24-14-22-18/h6-12,14H,2-5,13H2,1H3,(H,21,23).
What are the key properties of N-[(4-pentylphenyl)methyl]-1,3-benzothiazole-6-carboxamide?
N-[(4-pentylphenyl)methyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 338.48 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-pentylphenyl)methyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 59192291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).