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

C13H13N3O3S — CID 64556664

IUPACN-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCC(N)c1csc(NC(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H13N3O3S/c1-7(14)9-5-20-13(15-9)16-12(17)8-2-3-10-11(4-8)19-6-18-10/h2-5,7H,6,14H2,1H3,(H,15,16,17)
InChIKeyYDBGUYZZMDTNPM-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.14
Rot. Bonds3

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

N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 64556664) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID64556664
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC NameN-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCC(N)c1csc(NC(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H13N3O3S/c1-7(14)9-5-20-13(15-9)16-12(17)8-2-3-10-11(4-8)19-6-18-10/h2-5,7H,6,14H2,1H3,(H,15,16,17)
InChIKeyYDBGUYZZMDTNPM-UHFFFAOYSA-N
XLogP2.14
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-3,4-dimethylbenzamide
CID 64555861
N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 64556257
N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 30182915
N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 1292865
2-(1,3-benzodioxole-5-carbonylamino)-N-cyclohexyl-1,3-thiazole-4-carboxamide
CID 46113982
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 847128
N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 1222040
N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 18568111
N-[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 18568131
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-(dimethylsulfamoyl)benzamide
CID 5080818
N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 16820221
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1H-indene-5-carboxamide
CID 24569739

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide (CID 64556664) is N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide is CC(N)c1csc(NC(=O)c2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is YDBGUYZZMDTNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-7(14)9-5-20-13(15-9)16-12(17)8-2-3-10-11(4-8)19-6-18-10/h2-5,7H,6,14H2,1H3,(H,15,16,17).
What are the key properties of N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 291.33 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 64556664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).