1,3-benzodioxol-5-yl-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone

C21H18N2O3S — CID 7693701

IUPAC1,3-benzodioxol-5-yl-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
SMILESCc1ccc(-c2nc3c(s2)CN(C(=O)c2ccc4c(c2)OCO4)CC3)cc1
InChIInChI=1S/C21H18N2O3S/c1-13-2-4-14(5-3-13)20-22-16-8-9-23(11-19(16)27-20)21(24)15-6-7-17-18(10-15)26-12-25-17/h2-7,10H,8-9,11-12H2,1H3
InChIKeyPTMDAYTZUJDLDE-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.05
Rot. Bonds2

About 1,3-benzodioxol-5-yl-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone

1,3-benzodioxol-5-yl-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone (PubChem CID 7693701) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
PubChem CID7693701
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name1,3-benzodioxol-5-yl-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
SMILESCc1ccc(-c2nc3c(s2)CN(C(=O)c2ccc4c(c2)OCO4)CC3)cc1
InChIInChI=1S/C21H18N2O3S/c1-13-2-4-14(5-3-13)20-22-16-8-9-23(11-19(16)27-20)21(24)15-6-7-17-18(10-15)26-12-25-17/h2-7,10H,8-9,11-12H2,1H3
InChIKeyPTMDAYTZUJDLDE-UHFFFAOYSA-N
XLogP4.05
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone (CID 7693701) is 1,3-benzodioxol-5-yl-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone is Cc1ccc(-c2nc3c(s2)CN(C(=O)c2ccc4c(c2)OCO4)CC3)cc1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone?
The InChIKey is PTMDAYTZUJDLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-13-2-4-14(5-3-13)20-22-16-8-9-23(11-19(16)27-20)21(24)15-6-7-17-18(10-15)26-12-25-17/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone?
1,3-benzodioxol-5-yl-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone has a molecular weight of 378.45 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone is sourced from PubChem (CID 7693701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).