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

C17H19N3O4S — CID 4168496

IUPACN-(2,2-diethoxyethyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCCOC(CNC(=O)c1cc2c(=O)n3ccccc3nc2s1)OCC
InChIInChI=1S/C17H19N3O4S/c1-3-23-14(24-4-2)10-18-15(21)12-9-11-16(25-12)19-13-7-5-6-8-20(13)17(11)22/h5-9,14H,3-4,10H2,1-2H3,(H,18,21)
InChIKeyVNKXIOKQHXSZLG-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.04
Rot. Bonds7

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

N-(2,2-diethoxyethyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 4168496) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is N-(2,2-diethoxyethyl)-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-(2,2-diethoxyethyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID4168496
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC NameN-(2,2-diethoxyethyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCCOC(CNC(=O)c1cc2c(=O)n3ccccc3nc2s1)OCC
InChIInChI=1S/C17H19N3O4S/c1-3-23-14(24-4-2)10-18-15(21)12-9-11-16(25-12)19-13-7-5-6-8-20(13)17(11)22/h5-9,14H,3-4,10H2,1-2H3,(H,18,21)
InChIKeyVNKXIOKQHXSZLG-UHFFFAOYSA-N
XLogP2.04
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-(2,2-diethoxyethyl)-2-oxo-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

N-[(2R)-1-methoxypropan-2-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 866592
ethyl 4-ethyl-5-methyl-2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]thiophene-3-carboxylate
CID 3579780
N-[(3-chlorophenyl)methyl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2053956
N-benzhydryl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2158393
N-naphthalen-1-yl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2158404
ethyl 4-(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperazine-1-carboxylate
CID 2158358
N-(3-acetylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2053952
N-methyl-2-oxo-N-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 866567
N-(3-fluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 866593
dimethyl 2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate
CID 4167675
N-(2,4-difluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2053945
N-(3-chlorophenyl)-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 4168624

Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethoxyethyl)-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-(2,2-diethoxyethyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 4168496) is N-(2,2-diethoxyethyl)-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-(2,2-diethoxyethyl)-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-(2,2-diethoxyethyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is CCOC(CNC(=O)c1cc2c(=O)n3ccccc3nc2s1)OCC.
What is the InChIKey of N-(2,2-diethoxyethyl)-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 VNKXIOKQHXSZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-3-23-14(24-4-2)10-18-15(21)12-9-11-16(25-12)19-13-7-5-6-8-20(13)17(11)22/h5-9,14H,3-4,10H2,1-2H3,(H,18,21).
What are the key properties of N-(2,2-diethoxyethyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
N-(2,2-diethoxyethyl)-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 361.42 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethoxyethyl)-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 4168496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).