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

C22H19N7O2S — CID 169167288

IUPAC[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(1,3-dimethylpyrazol-4-yl)-1,3-oxazol-5-yl]methanone
SMILESCc1nn(C)cc1-c1ncc(C(=O)N2CCc3[nH]cnc3[C@H]2c2nc3ccccc3s2)o1
InChIInChI=1S/C22H19N7O2S/c1-12-13(10-28(2)27-12)20-23-9-16(31-20)22(30)29-8-7-15-18(25-11-24-15)19(29)21-26-14-5-3-4-6-17(14)32-21/h3-6,9-11,19H,7-8H2,1-2H3,(H,24,25)/t19-/m0/s1
InChIKeyCMDMZJWDAIHYMS-IBGZPJMESA-N
MW445.51 g/mol
LogP3.50
Rot. Bonds3

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

[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(1,3-dimethylpyrazol-4-yl)-1,3-oxazol-5-yl]methanone (PubChem CID 169167288) has the molecular formula C22H19N7O2S and a molecular weight of 445.51 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-(1,3-dimethylpyrazol-4-yl)-1,3-oxazol-5-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-(1,3-dimethylpyrazol-4-yl)-1,3-oxazol-5-yl]methanone
PubChem CID169167288
Molecular FormulaC22H19N7O2S
Molecular Weight445.51 g/mol
Exact Mass445.13
IUPAC Name[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(1,3-dimethylpyrazol-4-yl)-1,3-oxazol-5-yl]methanone
SMILESCc1nn(C)cc1-c1ncc(C(=O)N2CCc3[nH]cnc3[C@H]2c2nc3ccccc3s2)o1
InChIInChI=1S/C22H19N7O2S/c1-12-13(10-28(2)27-12)20-23-9-16(31-20)22(30)29-8-7-15-18(25-11-24-15)19(29)21-26-14-5-3-4-6-17(14)32-21/h3-6,9-11,19H,7-8H2,1-2H3,(H,24,25)/t19-/m0/s1
InChIKeyCMDMZJWDAIHYMS-IBGZPJMESA-N
XLogP3.50
TPSA105.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(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
[(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]-[4-methyl-2-(1-propan-2-ylpyrazol-4-yl)-1,3-oxazol-5-yl]methanone
CID 176763626
[(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]-(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]-(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]-(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]-(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-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methanone
CID 169167623
[(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]-(2-ethyl-1,2,4-triazol-3-yl)methanone
CID 176763595
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(2,2-difluorocyclopropyl)methanone
CID 169167695

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-(1,3-dimethylpyrazol-4-yl)-1,3-oxazol-5-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-(1,3-dimethylpyrazol-4-yl)-1,3-oxazol-5-yl]methanone (CID 169167288) is [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(1,3-dimethylpyrazol-4-yl)-1,3-oxazol-5-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-(1,3-dimethylpyrazol-4-yl)-1,3-oxazol-5-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-(1,3-dimethylpyrazol-4-yl)-1,3-oxazol-5-yl]methanone is Cc1nn(C)cc1-c1ncc(C(=O)N2CCc3[nH]cnc3[C@H]2c2nc3ccccc3s2)o1.
What is the InChIKey of [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(1,3-dimethylpyrazol-4-yl)-1,3-oxazol-5-yl]methanone?
The InChIKey is CMDMZJWDAIHYMS-IBGZPJMESA-N. The full InChI is InChI=1S/C22H19N7O2S/c1-12-13(10-28(2)27-12)20-23-9-16(31-20)22(30)29-8-7-15-18(25-11-24-15)19(29)21-26-14-5-3-4-6-17(14)32-21/h3-6,9-11,19H,7-8H2,1-2H3,(H,24,25)/t19-/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-(1,3-dimethylpyrazol-4-yl)-1,3-oxazol-5-yl]methanone?
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(1,3-dimethylpyrazol-4-yl)-1,3-oxazol-5-yl]methanone has a molecular weight of 445.51 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 8 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-(1,3-dimethylpyrazol-4-yl)-1,3-oxazol-5-yl]methanone is sourced from PubChem (CID 169167288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).