N-(3-methoxypropyl)-10-oxo-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaene-13-carboxamide

C21H19N3O3S — CID 19898584

IUPACN-(3-methoxypropyl)-10-oxo-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaene-13-carboxamide
SMILESCOCCCNC(=O)c1cc(-c2ccccc2)c(=O)n2ncc3ccsc3c12
InChIInChI=1S/C21H19N3O3S/c1-27-10-5-9-22-20(25)17-12-16(14-6-3-2-4-7-14)21(26)24-18(17)19-15(13-23-24)8-11-28-19/h2-4,6-8,11-13H,5,9-10H2,1H3,(H,22,25)
InChIKeyHJNMQWCDHNFLBQ-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.34
Rot. Bonds6

About N-(3-methoxypropyl)-10-oxo-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaene-13-carboxamide

N-(3-methoxypropyl)-10-oxo-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaene-13-carboxamide (PubChem CID 19898584) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-(3-methoxypropyl)-10-oxo-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaene-13-carboxamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-10-oxo-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaene-13-carboxamide
PubChem CID19898584
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC NameN-(3-methoxypropyl)-10-oxo-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaene-13-carboxamide
SMILESCOCCCNC(=O)c1cc(-c2ccccc2)c(=O)n2ncc3ccsc3c12
InChIInChI=1S/C21H19N3O3S/c1-27-10-5-9-22-20(25)17-12-16(14-6-3-2-4-7-14)21(26)24-18(17)19-15(13-23-24)8-11-28-19/h2-4,6-8,11-13H,5,9-10H2,1H3,(H,22,25)
InChIKeyHJNMQWCDHNFLBQ-UHFFFAOYSA-N
XLogP3.34
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(3-methoxypropyl)-10-oxo-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaene-13-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-10-oxo-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaene-13-carboxamide?
The IUPAC name of N-(3-methoxypropyl)-10-oxo-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaene-13-carboxamide (CID 19898584) is N-(3-methoxypropyl)-10-oxo-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaene-13-carboxamide.
What is the SMILES notation for N-(3-methoxypropyl)-10-oxo-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaene-13-carboxamide?
The canonical SMILES for N-(3-methoxypropyl)-10-oxo-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaene-13-carboxamide is COCCCNC(=O)c1cc(-c2ccccc2)c(=O)n2ncc3ccsc3c12.
What is the InChIKey of N-(3-methoxypropyl)-10-oxo-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaene-13-carboxamide?
The InChIKey is HJNMQWCDHNFLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-27-10-5-9-22-20(25)17-12-16(14-6-3-2-4-7-14)21(26)24-18(17)19-15(13-23-24)8-11-28-19/h2-4,6-8,11-13H,5,9-10H2,1H3,(H,22,25).
What are the key properties of N-(3-methoxypropyl)-10-oxo-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaene-13-carboxamide?
N-(3-methoxypropyl)-10-oxo-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaene-13-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-10-oxo-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaene-13-carboxamide is sourced from PubChem (CID 19898584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).