2-amino-N-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide

C21H19FN6OS — CID 87640076

IUPAC2-amino-N-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide
SMILESNc1nc2c(C(=O)Nc3nc4c(s3)CN(Cc3ccc(F)cc3)CC4)cccc2[nH]1
InChIInChI=1S/C21H19FN6OS/c22-13-6-4-12(5-7-13)10-28-9-8-15-17(11-28)30-21(25-15)27-19(29)14-2-1-3-16-18(14)26-20(23)24-16/h1-7H,8-11H2,(H3,23,24,26)(H,25,27,29)
InChIKeyGMTIYCZUGUJGIS-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.55
Rot. Bonds4

About 2-amino-N-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide

2-amino-N-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide (PubChem CID 87640076) has the molecular formula C21H19FN6OS and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-amino-N-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide
PubChem CID87640076
Molecular FormulaC21H19FN6OS
Molecular Weight422.49 g/mol
Exact Mass422.13
IUPAC Name2-amino-N-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide
SMILESNc1nc2c(C(=O)Nc3nc4c(s3)CN(Cc3ccc(F)cc3)CC4)cccc2[nH]1
InChIInChI=1S/C21H19FN6OS/c22-13-6-4-12(5-7-13)10-28-9-8-15-17(11-28)30-21(25-15)27-19(29)14-2-1-3-16-18(14)26-20(23)24-16/h1-7H,8-11H2,(H3,23,24,26)(H,25,27,29)
InChIKeyGMTIYCZUGUJGIS-UHFFFAOYSA-N
XLogP3.55
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[5-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide
CID 87639426
2-amino-N-[5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide
CID 87640312
2-amino-N-[5-(1H-imidazol-2-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide
CID 87638865
2-amino-N-[5-(3,3-dimethylbutyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide
CID 87639848
2-amino-N-[5-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide
CID 87639778
2-amino-N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1H-benzimidazole-4-carboxamide
CID 87639755
1-cyclopentyl-3-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 90529572
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2,5-dichlorobenzamide
CID 16547111
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
CID 42153919
(E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 2677829
5-amino-N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)naphthalene-1-carboxamide
CID 167840338
N-[5-[(3,5-difluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide
CID 90527202

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-amino-N-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide (CID 87640076) is 2-amino-N-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-amino-N-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide is Nc1nc2c(C(=O)Nc3nc4c(s3)CN(Cc3ccc(F)cc3)CC4)cccc2[nH]1.
What is the InChIKey of 2-amino-N-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide?
The InChIKey is GMTIYCZUGUJGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6OS/c22-13-6-4-12(5-7-13)10-28-9-8-15-17(11-28)30-21(25-15)27-19(29)14-2-1-3-16-18(14)26-20(23)24-16/h1-7H,8-11H2,(H3,23,24,26)(H,25,27,29).
What are the key properties of 2-amino-N-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide?
2-amino-N-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 3.55, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 87640076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).