N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)-1,3-thiazole-5-carboxamide

C19H15N3O5S — CID 117088182

IUPACN-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cnc(NCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C19H15N3O5S/c23-18(22-12-2-4-14-16(6-12)27-10-25-14)17-8-21-19(28-17)20-7-11-1-3-13-15(5-11)26-9-24-13/h1-6,8H,7,9-10H2,(H,20,21)(H,22,23)
InChIKeyGKRPKUIJBNIOPX-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.46
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)-1,3-thiazole-5-carboxamide

N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)-1,3-thiazole-5-carboxamide (PubChem CID 117088182) has the molecular formula C19H15N3O5S and a molecular weight of 397.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)-1,3-thiazole-5-carboxamide
PubChem CID117088182
Molecular FormulaC19H15N3O5S
Molecular Weight397.41 g/mol
Exact Mass397.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cnc(NCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C19H15N3O5S/c23-18(22-12-2-4-14-16(6-12)27-10-25-14)17-8-21-19(28-17)20-7-11-1-3-13-15(5-11)26-9-24-13/h1-6,8H,7,9-10H2,(H,20,21)(H,22,23)
InChIKeyGKRPKUIJBNIOPX-UHFFFAOYSA-N
XLogP3.46
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)-1,3-thiazole-5-carboxamide (CID 117088182) is N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)-1,3-thiazole-5-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1cnc(NCc2ccc3c(c2)OCO3)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)-1,3-thiazole-5-carboxamide?
The InChIKey is GKRPKUIJBNIOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O5S/c23-18(22-12-2-4-14-16(6-12)27-10-25-14)17-8-21-19(28-17)20-7-11-1-3-13-15(5-11)26-9-24-13/h1-6,8H,7,9-10H2,(H,20,21)(H,22,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)-1,3-thiazole-5-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)-1,3-thiazole-5-carboxamide has a molecular weight of 397.41 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 117088182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).