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

C18H14N2O3S — CID 91625618

IUPACN-[(2-thiophen-3-yl-4-pyridinyl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1ccnc(-c2ccsc2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H14N2O3S/c21-18(13-1-2-16-17(8-13)23-11-22-16)20-9-12-3-5-19-15(7-12)14-4-6-24-10-14/h1-8,10H,9,11H2,(H,20,21)
InChIKeyYGUQTIPQDPHLRW-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.47
Rot. Bonds4

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

N-[(2-thiophen-3-yl-4-pyridinyl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 91625618) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is N-[(2-thiophen-3-yl-4-pyridinyl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-thiophen-3-yl-4-pyridinyl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID91625618
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC NameN-[(2-thiophen-3-yl-4-pyridinyl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1ccnc(-c2ccsc2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H14N2O3S/c21-18(13-1-2-16-17(8-13)23-11-22-16)20-9-12-3-5-19-15(7-12)14-4-6-24-10-14/h1-8,10H,9,11H2,(H,20,21)
InChIKeyYGUQTIPQDPHLRW-UHFFFAOYSA-N
XLogP3.47
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2,3-di(thiophen-3-yl)quinoxaline-6-carboxamide
CID 6502069
3,5-ditert-butyl-N-[(2-thiophen-3-yl-4-pyridinyl)methyl]benzamide
CID 121165766
N-[[2-[(2-methylbutanoylamino)methyl]-4-pyridinyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 157016298
5-chloro-N-[(2-thiophen-3-yl-4-pyridinyl)methyl]thiophene-2-carboxamide
CID 91625615
N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 71801661
2-(4-chlorophenyl)-N-[(2-thiophen-3-yl-4-pyridinyl)methyl]acetamide
CID 121165718
N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 8869276
2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)pyridine-4-carboxamide
CID 109171426
2-methylsulfanyl-N-[(2-thiophen-3-yl-4-pyridinyl)methyl]benzamide
CID 91625621
N-[[4-(hydroxymethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 107231683
N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-4-ylpyrimidine-5-carboxamide
CID 72901757
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109047453

Frequently Asked Questions

What is the IUPAC name of N-[(2-thiophen-3-yl-4-pyridinyl)methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2-thiophen-3-yl-4-pyridinyl)methyl]-1,3-benzodioxole-5-carboxamide (CID 91625618) is N-[(2-thiophen-3-yl-4-pyridinyl)methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2-thiophen-3-yl-4-pyridinyl)methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2-thiophen-3-yl-4-pyridinyl)methyl]-1,3-benzodioxole-5-carboxamide is O=C(NCc1ccnc(-c2ccsc2)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2-thiophen-3-yl-4-pyridinyl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is YGUQTIPQDPHLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c21-18(13-1-2-16-17(8-13)23-11-22-16)20-9-12-3-5-19-15(7-12)14-4-6-24-10-14/h1-8,10H,9,11H2,(H,20,21).
What are the key properties of N-[(2-thiophen-3-yl-4-pyridinyl)methyl]-1,3-benzodioxole-5-carboxamide?
N-[(2-thiophen-3-yl-4-pyridinyl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 338.39 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-thiophen-3-yl-4-pyridinyl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 91625618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).