N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,5-dimethoxybenzamide

C22H22N4O3S — CID 18589785

IUPACN-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N(CCCn2ccnc2)c2nc3ccccc3s2)c1
InChIInChI=1S/C22H22N4O3S/c1-28-17-12-16(13-18(14-17)29-2)21(27)26(10-5-9-25-11-8-23-15-25)22-24-19-6-3-4-7-20(19)30-22/h3-4,6-8,11-15H,5,9-10H2,1-2H3
InChIKeyNWQMYLMVOUPBQN-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.25
Rot. Bonds8

About N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,5-dimethoxybenzamide

N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,5-dimethoxybenzamide (PubChem CID 18589785) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,5-dimethoxybenzamide
PubChem CID18589785
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N(CCCn2ccnc2)c2nc3ccccc3s2)c1
InChIInChI=1S/C22H22N4O3S/c1-28-17-12-16(13-18(14-17)29-2)21(27)26(10-5-9-25-11-8-23-15-25)22-24-19-6-3-4-7-20(19)30-22/h3-4,6-8,11-15H,5,9-10H2,1-2H3
InChIKeyNWQMYLMVOUPBQN-UHFFFAOYSA-N
XLogP4.25
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-imidazol-1-ylpropyl)-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44909209
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,5-dimethoxybenzamide
CID 16824227
4-tert-butyl-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44909237
N-(3-imidazol-1-ylpropyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44909045
5-chloro-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 18589917
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride
CID 44909844
4-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)benzamide;hydrochloride
CID 44909161
(E)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide;hydrochloride
CID 44909233
(E)-N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 16824140
N-(3-imidazol-1-ylpropyl)-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44908562
methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride
CID 44908448
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide
CID 16824243

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,5-dimethoxybenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,5-dimethoxybenzamide (CID 18589785) is N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,5-dimethoxybenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,5-dimethoxybenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N(CCCn2ccnc2)c2nc3ccccc3s2)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,5-dimethoxybenzamide?
The InChIKey is NWQMYLMVOUPBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-28-17-12-16(13-18(14-17)29-2)21(27)26(10-5-9-25-11-8-23-15-25)22-24-19-6-3-4-7-20(19)30-22/h3-4,6-8,11-15H,5,9-10H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,5-dimethoxybenzamide?
N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,5-dimethoxybenzamide has a molecular weight of 422.51 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,5-dimethoxybenzamide is sourced from PubChem (CID 18589785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).