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

C16H15N3O3S — CID 2974208

IUPAC2-oxo-N-(oxolan-2-ylmethyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESO=C(NCC1CCCO1)c1cc2c(=O)n3ccccc3nc2s1
InChIInChI=1S/C16H15N3O3S/c20-14(17-9-10-4-3-7-22-10)12-8-11-15(23-12)18-13-5-1-2-6-19(13)16(11)21/h1-2,5-6,8,10H,3-4,7,9H2,(H,17,20)
InChIKeyCPOGDTUHPQLDSJ-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.82
Rot. Bonds3

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

2-oxo-N-(oxolan-2-ylmethyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 2974208) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-oxo-N-(oxolan-2-ylmethyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.

Molecular Properties

Compound Name2-oxo-N-(oxolan-2-ylmethyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID2974208
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name2-oxo-N-(oxolan-2-ylmethyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESO=C(NCC1CCCO1)c1cc2c(=O)n3ccccc3nc2s1
InChIInChI=1S/C16H15N3O3S/c20-14(17-9-10-4-3-7-22-10)12-8-11-15(23-12)18-13-5-1-2-6-19(13)16(11)21/h1-2,5-6,8,10H,3-4,7,9H2,(H,17,20)
InChIKeyCPOGDTUHPQLDSJ-UHFFFAOYSA-N
XLogP1.82
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-oxo-N-(oxolan-2-ylmethyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide with MolForge

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Related Compounds

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CID 2158349
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CID 866639
N-isopropyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 2059275
N-(3-methoxypropyl)-9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 2059297
N-allyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 2158353
N-allyl-9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 2158417
2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 3297954
N-(sec-butyl)-9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 3329816
N-isobutyl-9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 3466003
N-(sec-butyl)-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 3589942
N-butyl-9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
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CID 866617

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-(oxolan-2-ylmethyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The IUPAC name of 2-oxo-N-(oxolan-2-ylmethyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 2974208) is 2-oxo-N-(oxolan-2-ylmethyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.
What is the SMILES notation for 2-oxo-N-(oxolan-2-ylmethyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The canonical SMILES for 2-oxo-N-(oxolan-2-ylmethyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is O=C(NCC1CCCO1)c1cc2c(=O)n3ccccc3nc2s1.
What is the InChIKey of 2-oxo-N-(oxolan-2-ylmethyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The InChIKey is CPOGDTUHPQLDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c20-14(17-9-10-4-3-7-22-10)12-8-11-15(23-12)18-13-5-1-2-6-19(13)16(11)21/h1-2,5-6,8,10H,3-4,7,9H2,(H,17,20).
What are the key properties of 2-oxo-N-(oxolan-2-ylmethyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
2-oxo-N-(oxolan-2-ylmethyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide has a molecular weight of 329.38 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-(oxolan-2-ylmethyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is sourced from PubChem (CID 2974208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).