2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide

C20H16N2O5S — CID 91800569

IUPAC2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc3c(c2)OCO3)sc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H16N2O5S/c1-11-18(19(23)21-8-12-2-4-14-16(6-12)26-9-24-14)28-20(22-11)13-3-5-15-17(7-13)27-10-25-15/h2-7H,8-10H2,1H3,(H,21,23)
InChIKeyCGGMOYBYQJKBBH-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.51
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide

2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 91800569) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID91800569
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc3c(c2)OCO3)sc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H16N2O5S/c1-11-18(19(23)21-8-12-2-4-14-16(6-12)26-9-24-14)28-20(22-11)13-3-5-15-17(7-13)27-10-25-15/h2-7H,8-10H2,1H3,(H,21,23)
InChIKeyCGGMOYBYQJKBBH-UHFFFAOYSA-N
XLogP3.51
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 91800569) is 2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccc3c(c2)OCO3)sc1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is CGGMOYBYQJKBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5S/c1-11-18(19(23)21-8-12-2-4-14-16(6-12)26-9-24-14)28-20(22-11)13-3-5-15-17(7-13)27-10-25-15/h2-7H,8-10H2,1H3,(H,21,23).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide?
2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91800569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).