N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide

C13H12N2O3S — CID 47044607

IUPACN-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1nc(CNC(=O)c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C13H12N2O3S/c1-8-15-10(6-19-8)5-14-13(16)9-2-3-11-12(4-9)18-7-17-11/h2-4,6H,5,7H2,1H3,(H,14,16)
InChIKeyFHYBVABPLOGGGL-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.11
Rot. Bonds3

About N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide

N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 47044607) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID47044607
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC NameN-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1nc(CNC(=O)c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C13H12N2O3S/c1-8-15-10(6-19-8)5-14-13(16)9-2-3-11-12(4-9)18-7-17-11/h2-4,6H,5,7H2,1H3,(H,14,16)
InChIKeyFHYBVABPLOGGGL-UHFFFAOYSA-N
XLogP2.11
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9124350
(2-methyl-1,3-thiazol-4-yl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556797
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 51084068
N-[2-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 24550817
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-indole-6-carboxamide
CID 47290936
3-methyl-4-(methylamino)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 55163251
N-[2-(2-methyl-1,3-oxazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110743046
3-amino-4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 61282063
4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-sulfanylbenzamide
CID 107025625
N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 72842732
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxo-1H-pyridine-4-carboxamide
CID 113257333
N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110794338

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 47044607) is N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide is Cc1nc(CNC(=O)c2ccc3c(c2)OCO3)cs1.
What is the InChIKey of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is FHYBVABPLOGGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-8-15-10(6-19-8)5-14-13(16)9-2-3-11-12(4-9)18-7-17-11/h2-4,6H,5,7H2,1H3,(H,14,16).
What are the key properties of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide?
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 276.32 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 47044607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).