1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate

C24H23FN4O3S — CID 89459533

IUPAC1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
SMILESCOc1cc(F)ccc1-c1nc(C)c(NC(=O)OCc2ccc3c(c2)nc2n3CCCC2)s1
InChIInChI=1S/C24H23FN4O3S/c1-14-22(33-23(26-14)17-8-7-16(25)12-20(17)31-2)28-24(30)32-13-15-6-9-19-18(11-15)27-21-5-3-4-10-29(19)21/h6-9,11-12H,3-5,10,13H2,1-2H3,(H,28,30)
InChIKeyCTRWAANFWQIWRK-UHFFFAOYSA-N
MW466.54 g/mol
LogP5.70
Rot. Bonds5

About 1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate

1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate (PubChem CID 89459533) has the molecular formula C24H23FN4O3S and a molecular weight of 466.54 g/mol. Its IUPAC name is 1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate.

Molecular Properties

Compound Name1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
PubChem CID89459533
Molecular FormulaC24H23FN4O3S
Molecular Weight466.54 g/mol
Exact Mass466.15
IUPAC Name1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
SMILESCOc1cc(F)ccc1-c1nc(C)c(NC(=O)OCc2ccc3c(c2)nc2n3CCCC2)s1
InChIInChI=1S/C24H23FN4O3S/c1-14-22(33-23(26-14)17-8-7-16(25)12-20(17)31-2)28-24(30)32-13-15-6-9-19-18(11-15)27-21-5-3-4-10-29(19)21/h6-9,11-12H,3-5,10,13H2,1-2H3,(H,28,30)
InChIKeyCTRWAANFWQIWRK-UHFFFAOYSA-N
XLogP5.70
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-methoxyphenyl)-N-[1-(1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine
CID 24789400
N-(2,3-dihydro-1-benzofuran-6-yl)-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]propanamide
CID 57391310
3-(2-{2-Hydroxy-1-[4-(4-methoxy-phenyl)-thiazol-2-ylamino]-ethyl}-benzoimidazol-1-yl)-propan-1-ol
CID 23724108
4-(4-methoxyphenyl)-N-[2-(1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine
CID 24793474
4-(4-methoxyphenyl)-N-(2-(2-methyl-5-(trifluoromethyl)-1H-benzo[d]imidazol-1-yl)ethyl)thiazol-2-amine
CID 42601037
4-(1-methylbenzimidazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58791418
2-(2,4-difluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-1-methylimidazo[4,5-c]pyridin-4-amine
CID 67004329
2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine
CID 67005219
5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]benzimidazol-5-yl]-1H-pyridin-2-one
CID 72699392
5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzimidazol-5-yl]-1H-pyridin-2-one
CID 72699641
Ethyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboximidate
CID 87360109
5-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-amine
CID 87549404

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The IUPAC name of 1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate (CID 89459533) is 1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate.
What is the SMILES notation for 1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The canonical SMILES for 1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate is COc1cc(F)ccc1-c1nc(C)c(NC(=O)OCc2ccc3c(c2)nc2n3CCCC2)s1.
What is the InChIKey of 1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The InChIKey is CTRWAANFWQIWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3S/c1-14-22(33-23(26-14)17-8-7-16(25)12-20(17)31-2)28-24(30)32-13-15-6-9-19-18(11-15)27-21-5-3-4-10-29(19)21/h6-9,11-12H,3-5,10,13H2,1-2H3,(H,28,30).
What are the key properties of 1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate has a molecular weight of 466.54 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 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 N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 89459533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).