[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(2-ethyl-1,2,4-triazol-3-yl)methanone

C18H17N7OS — CID 176763595

IUPAC[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(2-ethyl-1,2,4-triazol-3-yl)methanone
SMILESCCn1ncnc1C(=O)N1CCc2[nH]cnc2[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C18H17N7OS/c1-2-25-16(21-10-22-25)18(26)24-8-7-12-14(20-9-19-12)15(24)17-23-11-5-3-4-6-13(11)27-17/h3-6,9-10,15H,2,7-8H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyMPIZFBQBYZRIAW-HNNXBMFYSA-N
MW379.45 g/mol
LogP2.42
Rot. Bonds3

About [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(2-ethyl-1,2,4-triazol-3-yl)methanone

[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(2-ethyl-1,2,4-triazol-3-yl)methanone (PubChem CID 176763595) has the molecular formula C18H17N7OS and a molecular weight of 379.45 g/mol. Its IUPAC name is [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(2-ethyl-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(2-ethyl-1,2,4-triazol-3-yl)methanone
PubChem CID176763595
Molecular FormulaC18H17N7OS
Molecular Weight379.45 g/mol
Exact Mass379.12
IUPAC Name[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(2-ethyl-1,2,4-triazol-3-yl)methanone
SMILESCCn1ncnc1C(=O)N1CCc2[nH]cnc2[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C18H17N7OS/c1-2-25-16(21-10-22-25)18(26)24-8-7-12-14(20-9-19-12)15(24)17-23-11-5-3-4-6-13(11)27-17/h3-6,9-10,15H,2,7-8H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyMPIZFBQBYZRIAW-HNNXBMFYSA-N
XLogP2.42
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(2-ethyl-1,2,4-triazol-3-yl)methanone with MolForge

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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-(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-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 169167559
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-cyclopropyl-1,3-thiazol-5-yl)methanone
CID 176763637
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(2-cyclopropyl-4-methyl-1,3-oxazol-5-yl)methanone
CID 176763678
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-5-yl]methanone
CID 169167068
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methanone
CID 169167637
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(2,2-difluorocyclopropyl)methanone
CID 169167695
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methanone
CID 169167488
1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-cyclopentylpropan-1-one
CID 176763623
[(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
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(1-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methanone
CID 176763576

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(2-ethyl-1,2,4-triazol-3-yl)methanone?
The IUPAC name of [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(2-ethyl-1,2,4-triazol-3-yl)methanone (CID 176763595) is [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(2-ethyl-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(2-ethyl-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(2-ethyl-1,2,4-triazol-3-yl)methanone is CCn1ncnc1C(=O)N1CCc2[nH]cnc2[C@H]1c1nc2ccccc2s1.
What is the InChIKey of [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(2-ethyl-1,2,4-triazol-3-yl)methanone?
The InChIKey is MPIZFBQBYZRIAW-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17N7OS/c1-2-25-16(21-10-22-25)18(26)24-8-7-12-14(20-9-19-12)15(24)17-23-11-5-3-4-6-13(11)27-17/h3-6,9-10,15H,2,7-8H2,1H3,(H,19,20)/t15-/m0/s1.
What are the key properties of [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(2-ethyl-1,2,4-triazol-3-yl)methanone?
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(2-ethyl-1,2,4-triazol-3-yl)methanone has a molecular weight of 379.45 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(2-ethyl-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 176763595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).