[(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

C21H19N5O2S — CID 176763678

IUPAC[(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
SMILESCc1nc(C2CC2)oc1C(=O)N1CCc2[nH]cnc2[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C21H19N5O2S/c1-11-18(28-19(24-11)12-6-7-12)21(27)26-9-8-14-16(23-10-22-14)17(26)20-25-13-4-2-3-5-15(13)29-20/h2-5,10,12,17H,6-9H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyJJATVFOBRQMNBQ-KRWDZBQOSA-N
MW405.48 g/mol
LogP3.98
Rot. Bonds3

About [(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

[(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 (PubChem CID 176763678) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 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-cyclopropyl-4-methyl-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-cyclopropyl-4-methyl-1,3-oxazol-5-yl)methanone
PubChem CID176763678
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name[(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
SMILESCc1nc(C2CC2)oc1C(=O)N1CCc2[nH]cnc2[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C21H19N5O2S/c1-11-18(28-19(24-11)12-6-7-12)21(27)26-9-8-14-16(23-10-22-14)17(26)20-25-13-4-2-3-5-15(13)29-20/h2-5,10,12,17H,6-9H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyJJATVFOBRQMNBQ-KRWDZBQOSA-N
XLogP3.98
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 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]-(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]-[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]-(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]-(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]-[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]-(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]-[2-(2-cyclopropylethyl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone
CID 169167537
[(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
[(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-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]-[4-(difluoromethyl)-2-(1-hydroxycyclopropyl)-1,3-oxazol-5-yl]methanone
CID 169167473
[(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

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-cyclopropyl-4-methyl-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-cyclopropyl-4-methyl-1,3-oxazol-5-yl)methanone (CID 176763678) is [(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.
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-cyclopropyl-4-methyl-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-cyclopropyl-4-methyl-1,3-oxazol-5-yl)methanone is Cc1nc(C2CC2)oc1C(=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-cyclopropyl-4-methyl-1,3-oxazol-5-yl)methanone?
The InChIKey is JJATVFOBRQMNBQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-11-18(28-19(24-11)12-6-7-12)21(27)26-9-8-14-16(23-10-22-14)17(26)20-25-13-4-2-3-5-15(13)29-20/h2-5,10,12,17H,6-9H2,1H3,(H,22,23)/t17-/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-cyclopropyl-4-methyl-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-cyclopropyl-4-methyl-1,3-oxazol-5-yl)methanone has a molecular weight of 405.48 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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-cyclopropyl-4-methyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 176763678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).