N-(6-butyl-1,3-benzothiazol-2-yl)-4-(imidazol-1-ylmethyl)benzamide

C22H22N4OS — CID 55719218

IUPACN-(6-butyl-1,3-benzothiazol-2-yl)-4-(imidazol-1-ylmethyl)benzamide
SMILESCCCCc1ccc2nc(NC(=O)c3ccc(Cn4ccnc4)cc3)sc2c1
InChIInChI=1S/C22H22N4OS/c1-2-3-4-16-7-10-19-20(13-16)28-22(24-19)25-21(27)18-8-5-17(6-9-18)14-26-12-11-23-15-26/h5-13,15H,2-4,14H2,1H3,(H,24,25,27)
InChIKeyPTIWHCCRWYZQKU-UHFFFAOYSA-N
MW390.51 g/mol
LogP5.14
Rot. Bonds7

About N-(6-butyl-1,3-benzothiazol-2-yl)-4-(imidazol-1-ylmethyl)benzamide

N-(6-butyl-1,3-benzothiazol-2-yl)-4-(imidazol-1-ylmethyl)benzamide (PubChem CID 55719218) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is N-(6-butyl-1,3-benzothiazol-2-yl)-4-(imidazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(6-butyl-1,3-benzothiazol-2-yl)-4-(imidazol-1-ylmethyl)benzamide
PubChem CID55719218
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC NameN-(6-butyl-1,3-benzothiazol-2-yl)-4-(imidazol-1-ylmethyl)benzamide
SMILESCCCCc1ccc2nc(NC(=O)c3ccc(Cn4ccnc4)cc3)sc2c1
InChIInChI=1S/C22H22N4OS/c1-2-3-4-16-7-10-19-20(13-16)28-22(24-19)25-21(27)18-8-5-17(6-9-18)14-26-12-11-23-15-26/h5-13,15H,2-4,14H2,1H3,(H,24,25,27)
InChIKeyPTIWHCCRWYZQKU-UHFFFAOYSA-N
XLogP5.14
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(imidazol-1-ylmethyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 60541926
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-chlorobenzamide
CID 5188777
N-(6-butyl-1,3-benzothiazol-2-yl)-1-methyl-2-oxoquinoline-4-carboxamide
CID 55756121
4-(imidazol-1-ylmethyl)-N-(5-propyl-1H-pyrazol-3-yl)benzamide
CID 167828947
4-(imidazol-1-ylmethyl)-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 86991031
2-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 17244883
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methylbenzamide
CID 5175386
N-(3-acetylphenyl)-4-(imidazol-1-ylmethyl)benzamide
CID 43924465
methyl N-[2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate
CID 60529886
N-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-ethylbenzamide
CID 53269145
N-(6-chloro-1,3-benzothiazol-2-yl)-4-hexoxybenzamide
CID 18854021
4-(imidazol-1-ylmethyl)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
CID 100560722

Frequently Asked Questions

What is the IUPAC name of N-(6-butyl-1,3-benzothiazol-2-yl)-4-(imidazol-1-ylmethyl)benzamide?
The IUPAC name of N-(6-butyl-1,3-benzothiazol-2-yl)-4-(imidazol-1-ylmethyl)benzamide (CID 55719218) is N-(6-butyl-1,3-benzothiazol-2-yl)-4-(imidazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-(6-butyl-1,3-benzothiazol-2-yl)-4-(imidazol-1-ylmethyl)benzamide?
The canonical SMILES for N-(6-butyl-1,3-benzothiazol-2-yl)-4-(imidazol-1-ylmethyl)benzamide is CCCCc1ccc2nc(NC(=O)c3ccc(Cn4ccnc4)cc3)sc2c1.
What is the InChIKey of N-(6-butyl-1,3-benzothiazol-2-yl)-4-(imidazol-1-ylmethyl)benzamide?
The InChIKey is PTIWHCCRWYZQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-2-3-4-16-7-10-19-20(13-16)28-22(24-19)25-21(27)18-8-5-17(6-9-18)14-26-12-11-23-15-26/h5-13,15H,2-4,14H2,1H3,(H,24,25,27).
What are the key properties of N-(6-butyl-1,3-benzothiazol-2-yl)-4-(imidazol-1-ylmethyl)benzamide?
N-(6-butyl-1,3-benzothiazol-2-yl)-4-(imidazol-1-ylmethyl)benzamide has a molecular weight of 390.51 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-butyl-1,3-benzothiazol-2-yl)-4-(imidazol-1-ylmethyl)benzamide is sourced from PubChem (CID 55719218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).