1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl 2-[4-ethyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetate

C26H27N3O3S — CID 161160157

IUPAC1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl 2-[4-ethyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetate
SMILESCCc1nc(-c2ccccc2OC)sc1CC(=O)OCc1ccc2c(c1)nc1n2CCCC1
InChIInChI=1S/C26H27N3O3S/c1-3-19-23(33-26(28-19)18-8-4-5-9-22(18)31-2)15-25(30)32-16-17-11-12-21-20(14-17)27-24-10-6-7-13-29(21)24/h4-5,8-9,11-12,14H,3,6-7,10,13,15-16H2,1-2H3
InChIKeyUPUWMISQKNUYHX-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.35
Rot. Bonds7

About 1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl 2-[4-ethyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetate

1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl 2-[4-ethyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetate (PubChem CID 161160157) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl 2-[4-ethyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetate.

Molecular Properties

Compound Name1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl 2-[4-ethyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetate
PubChem CID161160157
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl 2-[4-ethyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetate
SMILESCCc1nc(-c2ccccc2OC)sc1CC(=O)OCc1ccc2c(c1)nc1n2CCCC1
InChIInChI=1S/C26H27N3O3S/c1-3-19-23(33-26(28-19)18-8-4-5-9-22(18)31-2)15-25(30)32-16-17-11-12-21-20(14-17)27-24-10-6-7-13-29(21)24/h4-5,8-9,11-12,14H,3,6-7,10,13,15-16H2,1-2H3
InChIKeyUPUWMISQKNUYHX-UHFFFAOYSA-N
XLogP5.35
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl 2-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetate
CID 159764789
(1-ethylbenzimidazol-5-yl)methyl 2-[2-(2-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate
CID 161011785
2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
CID 89469572
[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methyl N-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl)carbamate
CID 89459749
[2-(4-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-yl)carbamate
CID 89459678
N-[(3,4-dimethoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide
CID 22579591
3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[2-(4-chloro-2-methylphenyl)-4-ethyl-1,3-thiazol-5-yl]carbamate
CID 89459620
4-ethyl-2-(2-methoxyphenyl)-1,3-thiazole-5-carbothioamide
CID 82429979
ethyl 2-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 15336769
(3,4-dimethoxyphenyl)methyl 2-[2-[2-[2-[(3,4-dimethoxyphenyl)methoxy]-2-oxoethyl]phenyl]phenyl]acetate
CID 24764052
2-[5-bromo-2-(2-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 84608421
(3,4-dimethoxyphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 9096994

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl 2-[4-ethyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetate?
The IUPAC name of 1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl 2-[4-ethyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetate (CID 161160157) is 1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl 2-[4-ethyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetate.
What is the SMILES notation for 1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl 2-[4-ethyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetate?
The canonical SMILES for 1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl 2-[4-ethyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetate is CCc1nc(-c2ccccc2OC)sc1CC(=O)OCc1ccc2c(c1)nc1n2CCCC1.
What is the InChIKey of 1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl 2-[4-ethyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetate?
The InChIKey is UPUWMISQKNUYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-3-19-23(33-26(28-19)18-8-4-5-9-22(18)31-2)15-25(30)32-16-17-11-12-21-20(14-17)27-24-10-6-7-13-29(21)24/h4-5,8-9,11-12,14H,3,6-7,10,13,15-16H2,1-2H3.
What are the key properties of 1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl 2-[4-ethyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetate?
1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl 2-[4-ethyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetate has a molecular weight of 461.59 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl 2-[4-ethyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 161160157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).