2-oxo-5-propan-2-yl-N-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide

C15H13N7O2S — CID 12862385

IUPAC2-oxo-5-propan-2-yl-N-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide
SMILESCC(C)c1cc2c(=O)n3cc(C(=O)Nc4nn[nH]n4)ccc3nc2s1
InChIInChI=1S/C15H13N7O2S/c1-7(2)10-5-9-13(25-10)16-11-4-3-8(6-22(11)14(9)24)12(23)17-15-18-20-21-19-15/h3-7H,1-2H3,(H2,17,18,19,20,21,23)
InChIKeyPBDVJQRUKOSDLR-UHFFFAOYSA-N
MW355.38 g/mol
LogP1.80
Rot. Bonds3

About 2-oxo-5-propan-2-yl-N-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide

2-oxo-5-propan-2-yl-N-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide (PubChem CID 12862385) has the molecular formula C15H13N7O2S and a molecular weight of 355.38 g/mol. Its IUPAC name is 2-oxo-5-propan-2-yl-N-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide.

Molecular Properties

Compound Name2-oxo-5-propan-2-yl-N-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide
PubChem CID12862385
Molecular FormulaC15H13N7O2S
Molecular Weight355.38 g/mol
Exact Mass355.09
IUPAC Name2-oxo-5-propan-2-yl-N-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide
SMILESCC(C)c1cc2c(=O)n3cc(C(=O)Nc4nn[nH]n4)ccc3nc2s1
InChIInChI=1S/C15H13N7O2S/c1-7(2)10-5-9-13(25-10)16-11-4-3-8(6-22(11)14(9)24)12(23)17-15-18-20-21-19-15/h3-7H,1-2H3,(H2,17,18,19,20,21,23)
InChIKeyPBDVJQRUKOSDLR-UHFFFAOYSA-N
XLogP1.80
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-5-propan-2-yl-N-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide?
The IUPAC name of 2-oxo-5-propan-2-yl-N-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide (CID 12862385) is 2-oxo-5-propan-2-yl-N-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide.
What is the SMILES notation for 2-oxo-5-propan-2-yl-N-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide?
The canonical SMILES for 2-oxo-5-propan-2-yl-N-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide is CC(C)c1cc2c(=O)n3cc(C(=O)Nc4nn[nH]n4)ccc3nc2s1.
What is the InChIKey of 2-oxo-5-propan-2-yl-N-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide?
The InChIKey is PBDVJQRUKOSDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7O2S/c1-7(2)10-5-9-13(25-10)16-11-4-3-8(6-22(11)14(9)24)12(23)17-15-18-20-21-19-15/h3-7H,1-2H3,(H2,17,18,19,20,21,23).
What are the key properties of 2-oxo-5-propan-2-yl-N-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide?
2-oxo-5-propan-2-yl-N-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide has a molecular weight of 355.38 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-5-propan-2-yl-N-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide is sourced from PubChem (CID 12862385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).