5-butyl-2-oxo-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

C16H15N7O2S — CID 12862386

IUPAC5-butyl-2-oxo-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
SMILESCCCCc1cc2c(=O)n3cc(C(=O)Nc4nn[nH]n4)ccc3nc2s1
InChIInChI=1S/C16H15N7O2S/c1-2-3-4-10-7-11-14(26-10)17-12-6-5-9(8-23(12)15(11)25)13(24)18-16-19-21-22-20-16/h5-8H,2-4H2,1H3,(H2,18,19,20,21,22,24)
InChIKeyDXQFWLRZKYRSNJ-UHFFFAOYSA-N
MW369.41 g/mol
LogP2.02
Rot. Bonds5

About 5-butyl-2-oxo-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

5-butyl-2-oxo-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 12862386) has the molecular formula C16H15N7O2S and a molecular weight of 369.41 g/mol. Its IUPAC name is 5-butyl-2-oxo-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 Name5-butyl-2-oxo-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 CID12862386
Molecular FormulaC16H15N7O2S
Molecular Weight369.41 g/mol
Exact Mass369.10
IUPAC Name5-butyl-2-oxo-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
SMILESCCCCc1cc2c(=O)n3cc(C(=O)Nc4nn[nH]n4)ccc3nc2s1
InChIInChI=1S/C16H15N7O2S/c1-2-3-4-10-7-11-14(26-10)17-12-6-5-9(8-23(12)15(11)25)13(24)18-16-19-21-22-20-16/h5-8H,2-4H2,1H3,(H2,18,19,20,21,22,24)
InChIKeyDXQFWLRZKYRSNJ-UHFFFAOYSA-N
XLogP2.02
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-oxo-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 5-butyl-2-oxo-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 12862386) is 5-butyl-2-oxo-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 5-butyl-2-oxo-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 5-butyl-2-oxo-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 CCCCc1cc2c(=O)n3cc(C(=O)Nc4nn[nH]n4)ccc3nc2s1.
What is the InChIKey of 5-butyl-2-oxo-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 DXQFWLRZKYRSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O2S/c1-2-3-4-10-7-11-14(26-10)17-12-6-5-9(8-23(12)15(11)25)13(24)18-16-19-21-22-20-16/h5-8H,2-4H2,1H3,(H2,18,19,20,21,22,24).
What are the key properties of 5-butyl-2-oxo-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?
5-butyl-2-oxo-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 369.41 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-oxo-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 12862386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).