N-methyl-6-oxo-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C15H11N5O2S — CID 134600287

IUPACN-methyl-6-oxo-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCNC(=O)c1sc2nccc3c2c1NC(=O)N3c1cccnc1
InChIInChI=1S/C15H11N5O2S/c1-16-13(21)12-11-10-9(4-6-18-14(10)23-12)20(15(22)19-11)8-3-2-5-17-7-8/h2-7H,1H3,(H,16,21)(H,19,22)
InChIKeyQSSQIMQEGGHWFT-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.73
Rot. Bonds2

About N-methyl-6-oxo-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-methyl-6-oxo-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 134600287) has the molecular formula C15H11N5O2S and a molecular weight of 325.35 g/mol. Its IUPAC name is N-methyl-6-oxo-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound NameN-methyl-6-oxo-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID134600287
Molecular FormulaC15H11N5O2S
Molecular Weight325.35 g/mol
Exact Mass325.06
IUPAC NameN-methyl-6-oxo-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCNC(=O)c1sc2nccc3c2c1NC(=O)N3c1cccnc1
InChIInChI=1S/C15H11N5O2S/c1-16-13(21)12-11-10-9(4-6-18-14(10)23-12)20(15(22)19-11)8-3-2-5-17-7-8/h2-7H,1H3,(H,16,21)(H,19,22)
InChIKeyQSSQIMQEGGHWFT-UHFFFAOYSA-N
XLogP2.73
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-6-oxo-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of N-methyl-6-oxo-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 134600287) is N-methyl-6-oxo-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for N-methyl-6-oxo-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for N-methyl-6-oxo-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is CNC(=O)c1sc2nccc3c2c1NC(=O)N3c1cccnc1.
What is the InChIKey of N-methyl-6-oxo-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is QSSQIMQEGGHWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O2S/c1-16-13(21)12-11-10-9(4-6-18-14(10)23-12)20(15(22)19-11)8-3-2-5-17-7-8/h2-7H,1H3,(H,16,21)(H,19,22).
What are the key properties of N-methyl-6-oxo-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
N-methyl-6-oxo-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 325.35 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-oxo-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 134600287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).