12-oxo-N-(oxolan-2-ylmethyl)-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide

C15H17N3O3S — CID 53008088

IUPAC12-oxo-N-(oxolan-2-ylmethyl)-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
SMILESO=C(NCC1CCCO1)c1cnc2sc3c(n2c1=O)CCC3
InChIInChI=1S/C15H17N3O3S/c19-13(16-7-9-3-2-6-21-9)10-8-17-15-18(14(10)20)11-4-1-5-12(11)22-15/h8-9H,1-7H2,(H,16,19)
InChIKeyRZBFFPBQIJDRKE-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.15
Rot. Bonds3

About 12-oxo-N-(oxolan-2-ylmethyl)-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide

12-oxo-N-(oxolan-2-ylmethyl)-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide (PubChem CID 53008088) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 12-oxo-N-(oxolan-2-ylmethyl)-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide.

Molecular Properties

Compound Name12-oxo-N-(oxolan-2-ylmethyl)-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
PubChem CID53008088
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name12-oxo-N-(oxolan-2-ylmethyl)-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
SMILESO=C(NCC1CCCO1)c1cnc2sc3c(n2c1=O)CCC3
InChIInChI=1S/C15H17N3O3S/c19-13(16-7-9-3-2-6-21-9)10-8-17-15-18(14(10)20)11-4-1-5-12(11)22-15/h8-9H,1-7H2,(H,16,19)
InChIKeyRZBFFPBQIJDRKE-UHFFFAOYSA-N
XLogP1.15
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-oxo-N-(oxolan-2-ylmethyl)-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide with MolForge

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Related Compounds

2,3-dimethyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 51564223
3-oxo-N-(2-phenylethyl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide
CID 53029324
N-[2-(4-methylsulfanylphenyl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
CID 53029298
N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3240379
2-amino-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 82171903
4-amino-6-methyl-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 81236449
4-methyl-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 66505270
1-chloro-N-(oxolan-2-ylmethyl)isoquinoline-4-carboxamide
CID 106765879
N-(oxolan-2-ylmethyl)-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109252326
N-(oxolan-2-ylmethyl)-6-(oxolan-2-ylmethylamino)pyridine-3-carboxamide
CID 109153510
4-chloro-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 81225863
2-tert-butyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 47398499

Frequently Asked Questions

What is the IUPAC name of 12-oxo-N-(oxolan-2-ylmethyl)-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide?
The IUPAC name of 12-oxo-N-(oxolan-2-ylmethyl)-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide (CID 53008088) is 12-oxo-N-(oxolan-2-ylmethyl)-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide.
What is the SMILES notation for 12-oxo-N-(oxolan-2-ylmethyl)-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide?
The canonical SMILES for 12-oxo-N-(oxolan-2-ylmethyl)-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide is O=C(NCC1CCCO1)c1cnc2sc3c(n2c1=O)CCC3.
What is the InChIKey of 12-oxo-N-(oxolan-2-ylmethyl)-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide?
The InChIKey is RZBFFPBQIJDRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c19-13(16-7-9-3-2-6-21-9)10-8-17-15-18(14(10)20)11-4-1-5-12(11)22-15/h8-9H,1-7H2,(H,16,19).
What are the key properties of 12-oxo-N-(oxolan-2-ylmethyl)-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide?
12-oxo-N-(oxolan-2-ylmethyl)-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide has a molecular weight of 319.39 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxo-N-(oxolan-2-ylmethyl)-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide is sourced from PubChem (CID 53008088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).