1-N-(pyridin-2-ylmethyl)-3-N-sulfanylbenzene-1,3-dicarboxamide

C14H13N3O2S — CID 143484238

IUPAC1-N-(pyridin-2-ylmethyl)-3-N-sulfanylbenzene-1,3-dicarboxamide
SMILESO=C(NS)c1cccc(C(=O)NCc2ccccn2)c1
InChIInChI=1S/C14H13N3O2S/c18-13(16-9-12-6-1-2-7-15-12)10-4-3-5-11(8-10)14(19)17-20/h1-8,20H,9H2,(H,16,18)(H,17,19)
InChIKeyMFSTZWGROZORKQ-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.59
Rot. Bonds4

About 1-N-(pyridin-2-ylmethyl)-3-N-sulfanylbenzene-1,3-dicarboxamide

1-N-(pyridin-2-ylmethyl)-3-N-sulfanylbenzene-1,3-dicarboxamide (PubChem CID 143484238) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 1-N-(pyridin-2-ylmethyl)-3-N-sulfanylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-(pyridin-2-ylmethyl)-3-N-sulfanylbenzene-1,3-dicarboxamide
PubChem CID143484238
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name1-N-(pyridin-2-ylmethyl)-3-N-sulfanylbenzene-1,3-dicarboxamide
SMILESO=C(NS)c1cccc(C(=O)NCc2ccccn2)c1
InChIInChI=1S/C14H13N3O2S/c18-13(16-9-12-6-1-2-7-15-12)10-4-3-5-11(8-10)14(19)17-20/h1-8,20H,9H2,(H,16,18)(H,17,19)
InChIKeyMFSTZWGROZORKQ-UHFFFAOYSA-N
XLogP1.59
TPSA71.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-N-(pyridin-2-ylmethyl)benzamide
CID 110724423
1-N-[(4-fluorophenyl)methyl]-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
CID 109054659
N-(pyridin-2-ylmethyl)-3-(pyrimidin-2-ylamino)benzamide
CID 31860864
3-acetamido-N-(pyridin-2-ylmethyl)benzamide
CID 13177095
1-N-(pyridin-2-ylmethyl)-3-N-(2,4,6-trimethylphenyl)benzene-1,3-dicarboxamide
CID 109055004
3-(3,5-difluorophenyl)-N-(pyridin-2-ylmethyl)benzamide
CID 170360781
3-(4-ethylpiperazine-1-carbonyl)-N-(pyridin-2-ylmethyl)benzamide
CID 109053648
2-(5-methylthiophen-2-yl)-N-(pyridin-2-ylmethyl)pyridine-4-carboxamide
CID 53199668
N-(pyridin-2-ylmethyl)-3-thiophen-2-ylbenzamide
CID 4015400
1-N-(pyridin-2-ylmethyl)-3-N-(2,3,4-trifluorophenyl)benzene-1,3-dicarboxamide
CID 109055054
1-N-[2-(2-methoxyphenyl)ethyl]-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
CID 109054963
1-N-[2-(4-methoxyphenyl)ethyl]-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
CID 109054965

Frequently Asked Questions

What is the IUPAC name of 1-N-(pyridin-2-ylmethyl)-3-N-sulfanylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-(pyridin-2-ylmethyl)-3-N-sulfanylbenzene-1,3-dicarboxamide (CID 143484238) is 1-N-(pyridin-2-ylmethyl)-3-N-sulfanylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-(pyridin-2-ylmethyl)-3-N-sulfanylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-(pyridin-2-ylmethyl)-3-N-sulfanylbenzene-1,3-dicarboxamide is O=C(NS)c1cccc(C(=O)NCc2ccccn2)c1.
What is the InChIKey of 1-N-(pyridin-2-ylmethyl)-3-N-sulfanylbenzene-1,3-dicarboxamide?
The InChIKey is MFSTZWGROZORKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c18-13(16-9-12-6-1-2-7-15-12)10-4-3-5-11(8-10)14(19)17-20/h1-8,20H,9H2,(H,16,18)(H,17,19).
What are the key properties of 1-N-(pyridin-2-ylmethyl)-3-N-sulfanylbenzene-1,3-dicarboxamide?
1-N-(pyridin-2-ylmethyl)-3-N-sulfanylbenzene-1,3-dicarboxamide has a molecular weight of 287.34 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(pyridin-2-ylmethyl)-3-N-sulfanylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 143484238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).