[(4S)-4-(6-bromo-1H-benzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-thiazol-2-yl)methanone

C17H13BrN6OS — CID 169167241

IUPAC[(4S)-4-(6-bromo-1H-benzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-thiazol-2-yl)methanone
SMILESO=C(c1nccs1)N1CCc2[nH]cnc2[C@H]1c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C17H13BrN6OS/c18-9-1-2-10-12(7-9)23-15(22-10)14-13-11(20-8-21-13)3-5-24(14)17(25)16-19-4-6-26-16/h1-2,4,6-8,14H,3,5H2,(H,20,21)(H,22,23)/t14-/m0/s1
InChIKeyPLSYYRZYUTXBHJ-AWEZNQCLSA-N
MW429.30 g/mol
LogP3.29
Rot. Bonds2

About [(4S)-4-(6-bromo-1H-benzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-thiazol-2-yl)methanone

[(4S)-4-(6-bromo-1H-benzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-thiazol-2-yl)methanone (PubChem CID 169167241) has the molecular formula C17H13BrN6OS and a molecular weight of 429.30 g/mol. Its IUPAC name is [(4S)-4-(6-bromo-1H-benzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-thiazol-2-yl)methanone.

Molecular Properties

Compound Name[(4S)-4-(6-bromo-1H-benzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-thiazol-2-yl)methanone
PubChem CID169167241
Molecular FormulaC17H13BrN6OS
Molecular Weight429.30 g/mol
Exact Mass428.01
IUPAC Name[(4S)-4-(6-bromo-1H-benzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-thiazol-2-yl)methanone
SMILESO=C(c1nccs1)N1CCc2[nH]cnc2[C@H]1c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C17H13BrN6OS/c18-9-1-2-10-12(7-9)23-15(22-10)14-13-11(20-8-21-13)3-5-24(14)17(25)16-19-4-6-26-16/h1-2,4,6-8,14H,3,5H2,(H,20,21)(H,22,23)/t14-/m0/s1
InChIKeyPLSYYRZYUTXBHJ-AWEZNQCLSA-N
XLogP3.29
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-thiazol-2-yl)methanone
CID 169167043
[(4S)-4-(5-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-thiazol-2-yl)methanone
CID 169164516
[(4S)-4-(5-fluoro-3-methyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-thiazol-2-yl)methanone
CID 177297459
1-[(4R)-4-(1H-indol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 169163614
3-(1,3-thiazol-2-yl)-1-[(4S)-4-(1,3-thiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one
CID 169167419
(4R)-4-(1-benzofuran-2-yl)-N-(1,3-thiazol-2-ylmethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxamide
CID 174058699
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(5-phenyl-1,3-thiazol-2-yl)methanone
CID 169167470
[(4S)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-chloro-1,3-thiazol-2-yl)methanone
CID 169164306
[(4S)-4-(7-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3,4-thiadiazol-2-yl)methanone
CID 177297672
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-bromo-2-pyridin-2-yl-1,3-oxazol-5-yl)methanone
CID 169167434
1-[(4S)-4-(7-cyclopropyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 169164101
1-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 169167155

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(6-bromo-1H-benzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-thiazol-2-yl)methanone?
The IUPAC name of [(4S)-4-(6-bromo-1H-benzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-thiazol-2-yl)methanone (CID 169167241) is [(4S)-4-(6-bromo-1H-benzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-thiazol-2-yl)methanone.
What is the SMILES notation for [(4S)-4-(6-bromo-1H-benzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-thiazol-2-yl)methanone?
The canonical SMILES for [(4S)-4-(6-bromo-1H-benzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-thiazol-2-yl)methanone is O=C(c1nccs1)N1CCc2[nH]cnc2[C@H]1c1nc2ccc(Br)cc2[nH]1.
What is the InChIKey of [(4S)-4-(6-bromo-1H-benzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-thiazol-2-yl)methanone?
The InChIKey is PLSYYRZYUTXBHJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H13BrN6OS/c18-9-1-2-10-12(7-9)23-15(22-10)14-13-11(20-8-21-13)3-5-24(14)17(25)16-19-4-6-26-16/h1-2,4,6-8,14H,3,5H2,(H,20,21)(H,22,23)/t14-/m0/s1.
What are the key properties of [(4S)-4-(6-bromo-1H-benzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-thiazol-2-yl)methanone?
[(4S)-4-(6-bromo-1H-benzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-thiazol-2-yl)methanone has a molecular weight of 429.30 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(6-bromo-1H-benzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 169167241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).