(6S)-5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid

C18H16N4O3S — CID 97281749

IUPAC(6S)-5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2nc[nH]c2CN1C(=O)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C18H16N4O3S/c23-17(14-9-26-16(21-14)6-11-4-2-1-3-5-11)22-8-13-12(19-10-20-13)7-15(22)18(24)25/h1-5,9-10,15H,6-8H2,(H,19,20)(H,24,25)/t15-/m0/s1
InChIKeyYQKOCAFRHBCSPV-HNNXBMFYSA-N
MW368.42 g/mol
LogP2.11
Rot. Bonds4

About (6S)-5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid

(6S)-5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 97281749) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is (6S)-5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID97281749
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name(6S)-5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2nc[nH]c2CN1C(=O)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C18H16N4O3S/c23-17(14-9-26-16(21-14)6-11-4-2-1-3-5-11)22-8-13-12(19-10-20-13)7-15(22)18(24)25/h1-5,9-10,15H,6-8H2,(H,19,20)(H,24,25)/t15-/m0/s1
InChIKeyYQKOCAFRHBCSPV-HNNXBMFYSA-N
XLogP2.11
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-5-(5-methyl-4-phenylthiophene-3-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 97276996
5-(1-benzylpyrazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 72856408
5-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 118766761
[2-[(3-fluorophenyl)methyl]-1,3-thiazol-4-yl]-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone
CID 154838235
(2-benzyl-1,3-thiazol-4-yl)-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 96576018
(6R)-5-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 97278790
(2-benzyl-1,3-thiazol-4-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 39877890
(2-benzyl-1,3-thiazol-4-yl)-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone
CID 94616726
(6R)-5-[3-(1H-indol-3-yl)propanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 97453567
(6S)-5-(4-methyl-5-phenylthiophene-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 97436698
5-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 79343321
methyl 5-benzoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
CID 74508494

Frequently Asked Questions

What is the IUPAC name of (6S)-5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of (6S)-5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (CID 97281749) is (6S)-5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for (6S)-5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for (6S)-5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is O=C(O)[C@@H]1Cc2nc[nH]c2CN1C(=O)c1csc(Cc2ccccc2)n1.
What is the InChIKey of (6S)-5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is YQKOCAFRHBCSPV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c23-17(14-9-26-16(21-14)6-11-4-2-1-3-5-11)22-8-13-12(19-10-20-13)7-15(22)18(24)25/h1-5,9-10,15H,6-8H2,(H,19,20)(H,24,25)/t15-/m0/s1.
What are the key properties of (6S)-5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
(6S)-5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 368.42 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 97281749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).