3-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]-6-propan-2-yl-1,3-benzothiazol-2-one

C24H22N4OS — CID 10158728

IUPAC3-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]-6-propan-2-yl-1,3-benzothiazol-2-one
SMILESCc1nc2cnccc2n1-c1ccc(Cn2c(=O)sc3cc(C(C)C)ccc32)cc1
InChIInChI=1S/C24H22N4OS/c1-15(2)18-6-9-22-23(12-18)30-24(29)27(22)14-17-4-7-19(8-5-17)28-16(3)26-20-13-25-11-10-21(20)28/h4-13,15H,14H2,1-3H3
InChIKeyLUWXZHWJSCQAOR-UHFFFAOYSA-N
MW414.53 g/mol
LogP5.28
Rot. Bonds4

About 3-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]-6-propan-2-yl-1,3-benzothiazol-2-one

3-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]-6-propan-2-yl-1,3-benzothiazol-2-one (PubChem CID 10158728) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]-6-propan-2-yl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]-6-propan-2-yl-1,3-benzothiazol-2-one
PubChem CID10158728
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC Name3-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]-6-propan-2-yl-1,3-benzothiazol-2-one
SMILESCc1nc2cnccc2n1-c1ccc(Cn2c(=O)sc3cc(C(C)C)ccc32)cc1
InChIInChI=1S/C24H22N4OS/c1-15(2)18-6-9-22-23(12-18)30-24(29)27(22)14-17-4-7-19(8-5-17)28-16(3)26-20-13-25-11-10-21(20)28/h4-13,15H,14H2,1-3H3
InChIKeyLUWXZHWJSCQAOR-UHFFFAOYSA-N
XLogP5.28
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]-6-propan-2-yl-1,3-benzothiazol-2-one?
The IUPAC name of 3-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]-6-propan-2-yl-1,3-benzothiazol-2-one (CID 10158728) is 3-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]-6-propan-2-yl-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]-6-propan-2-yl-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]-6-propan-2-yl-1,3-benzothiazol-2-one is Cc1nc2cnccc2n1-c1ccc(Cn2c(=O)sc3cc(C(C)C)ccc32)cc1.
What is the InChIKey of 3-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]-6-propan-2-yl-1,3-benzothiazol-2-one?
The InChIKey is LUWXZHWJSCQAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS/c1-15(2)18-6-9-22-23(12-18)30-24(29)27(22)14-17-4-7-19(8-5-17)28-16(3)26-20-13-25-11-10-21(20)28/h4-13,15H,14H2,1-3H3.
What are the key properties of 3-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]-6-propan-2-yl-1,3-benzothiazol-2-one?
3-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]-6-propan-2-yl-1,3-benzothiazol-2-one has a molecular weight of 414.53 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]-6-propan-2-yl-1,3-benzothiazol-2-one is sourced from PubChem (CID 10158728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).