4-methyl-2-oxo-N-pyridin-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

C16H14N4O2S — CID 24818019

IUPAC4-methyl-2-oxo-N-pyridin-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
SMILESCc1c(C(=O)Nc2ccccn2)sc2nc3n(c(=O)c12)CCC3
InChIInChI=1S/C16H14N4O2S/c1-9-12-15(19-11-6-4-8-20(11)16(12)22)23-13(9)14(21)18-10-5-2-3-7-17-10/h2-3,5,7H,4,6,8H2,1H3,(H,17,18,21)
InChIKeyYRBAJEQPIKOSDA-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.36
Rot. Bonds2

About 4-methyl-2-oxo-N-pyridin-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

4-methyl-2-oxo-N-pyridin-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (PubChem CID 24818019) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 4-methyl-2-oxo-N-pyridin-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

Compound Name4-methyl-2-oxo-N-pyridin-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
PubChem CID24818019
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name4-methyl-2-oxo-N-pyridin-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
SMILESCc1c(C(=O)Nc2ccccn2)sc2nc3n(c(=O)c12)CCC3
InChIInChI=1S/C16H14N4O2S/c1-9-12-15(19-11-6-4-8-20(11)16(12)22)23-13(9)14(21)18-10-5-2-3-7-17-10/h2-3,5,7H,4,6,8H2,1H3,(H,17,18,21)
InChIKeyYRBAJEQPIKOSDA-UHFFFAOYSA-N
XLogP2.36
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxo-N-pyridin-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
The IUPAC name of 4-methyl-2-oxo-N-pyridin-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (CID 24818019) is 4-methyl-2-oxo-N-pyridin-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.
What is the SMILES notation for 4-methyl-2-oxo-N-pyridin-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
The canonical SMILES for 4-methyl-2-oxo-N-pyridin-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)Nc2ccccn2)sc2nc3n(c(=O)c12)CCC3.
What is the InChIKey of 4-methyl-2-oxo-N-pyridin-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
The InChIKey is YRBAJEQPIKOSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-9-12-15(19-11-6-4-8-20(11)16(12)22)23-13(9)14(21)18-10-5-2-3-7-17-10/h2-3,5,7H,4,6,8H2,1H3,(H,17,18,21).
What are the key properties of 4-methyl-2-oxo-N-pyridin-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
4-methyl-2-oxo-N-pyridin-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 326.38 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-oxo-N-pyridin-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 24818019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).