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

C16H17N3O3S — CID 2059297

IUPACN-(3-methoxypropyl)-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCOCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2s1
InChIInChI=1S/C16H17N3O3S/c1-10-5-3-7-19-13(10)18-15-11(16(19)21)9-12(23-15)14(20)17-6-4-8-22-2/h3,5,7,9H,4,6,8H2,1-2H3,(H,17,20)
InChIKeyBBYFUEUXTACHIR-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.98
Rot. Bonds5

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

N-(3-methoxypropyl)-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 2059297) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-(3-methoxypropyl)-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID2059297
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC NameN-(3-methoxypropyl)-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCOCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2s1
InChIInChI=1S/C16H17N3O3S/c1-10-5-3-7-19-13(10)18-15-11(16(19)21)9-12(23-15)14(20)17-6-4-8-22-2/h3,5,7,9H,4,6,8H2,1-2H3,(H,17,20)
InChIKeyBBYFUEUXTACHIR-UHFFFAOYSA-N
XLogP1.98
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The IUPAC name of N-(3-methoxypropyl)-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 2059297) is N-(3-methoxypropyl)-10-methyl-2-oxo-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 N-(3-methoxypropyl)-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The canonical SMILES for N-(3-methoxypropyl)-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is COCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2s1.
What is the InChIKey of N-(3-methoxypropyl)-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The InChIKey is BBYFUEUXTACHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-10-5-3-7-19-13(10)18-15-11(16(19)21)9-12(23-15)14(20)17-6-4-8-22-2/h3,5,7,9H,4,6,8H2,1-2H3,(H,17,20).
What are the key properties of N-(3-methoxypropyl)-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
N-(3-methoxypropyl)-10-methyl-2-oxo-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 331.40 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-10-methyl-2-oxo-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 2059297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).