2-oxo-N-(pyridin-3-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide

C17H12N4O2S — CID 4169684

IUPAC2-oxo-N-(pyridin-3-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide
SMILESO=C(NCc1cccnc1)c1cccn2c(=O)c3sccc3nc12
InChIInChI=1S/C17H12N4O2S/c22-16(19-10-11-3-1-6-18-9-11)12-4-2-7-21-15(12)20-13-5-8-24-14(13)17(21)23/h1-9H,10H2,(H,19,22)
InChIKeyAJNMITYJXOKFDX-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.23
Rot. Bonds3

About 2-oxo-N-(pyridin-3-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide

2-oxo-N-(pyridin-3-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide (PubChem CID 4169684) has the molecular formula C17H12N4O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is 2-oxo-N-(pyridin-3-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide.

Molecular Properties

Compound Name2-oxo-N-(pyridin-3-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide
PubChem CID4169684
Molecular FormulaC17H12N4O2S
Molecular Weight336.38 g/mol
Exact Mass336.07
IUPAC Name2-oxo-N-(pyridin-3-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide
SMILESO=C(NCc1cccnc1)c1cccn2c(=O)c3sccc3nc12
InChIInChI=1S/C17H12N4O2S/c22-16(19-10-11-3-1-6-18-9-11)12-4-2-7-21-15(12)20-13-5-8-24-14(13)17(21)23/h1-9H,10H2,(H,19,22)
InChIKeyAJNMITYJXOKFDX-UHFFFAOYSA-N
XLogP2.23
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-(pyridin-3-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide?
The IUPAC name of 2-oxo-N-(pyridin-3-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide (CID 4169684) is 2-oxo-N-(pyridin-3-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide.
What is the SMILES notation for 2-oxo-N-(pyridin-3-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide?
The canonical SMILES for 2-oxo-N-(pyridin-3-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide is O=C(NCc1cccnc1)c1cccn2c(=O)c3sccc3nc12.
What is the InChIKey of 2-oxo-N-(pyridin-3-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide?
The InChIKey is AJNMITYJXOKFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2S/c22-16(19-10-11-3-1-6-18-9-11)12-4-2-7-21-15(12)20-13-5-8-24-14(13)17(21)23/h1-9H,10H2,(H,19,22).
What are the key properties of 2-oxo-N-(pyridin-3-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide?
2-oxo-N-(pyridin-3-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide has a molecular weight of 336.38 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-(pyridin-3-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide is sourced from PubChem (CID 4169684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).