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

C19H21N3O2S — CID 2158377

IUPACN-cyclohexyl-N-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCCN(C(=O)c1cc2c(=O)n3ccccc3nc2s1)C1CCCCC1
InChIInChI=1S/C19H21N3O2S/c1-2-21(13-8-4-3-5-9-13)19(24)15-12-14-17(25-15)20-16-10-6-7-11-22(16)18(14)23/h6-7,10-13H,2-5,8-9H2,1H3
InChIKeyHWCGAGJTHGBAIA-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.70
Rot. Bonds3

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

N-cyclohexyl-N-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 2158377) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-cyclohexyl-N-ethyl-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-cyclohexyl-N-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID2158377
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC NameN-cyclohexyl-N-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCCN(C(=O)c1cc2c(=O)n3ccccc3nc2s1)C1CCCCC1
InChIInChI=1S/C19H21N3O2S/c1-2-21(13-8-4-3-5-9-13)19(24)15-12-14-17(25-15)20-16-10-6-7-11-22(16)18(14)23/h6-7,10-13H,2-5,8-9H2,1H3
InChIKeyHWCGAGJTHGBAIA-UHFFFAOYSA-N
XLogP3.70
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-ethyl-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-cyclohexyl-N-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 2158377) is N-cyclohexyl-N-ethyl-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-cyclohexyl-N-ethyl-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-cyclohexyl-N-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is CCN(C(=O)c1cc2c(=O)n3ccccc3nc2s1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-ethyl-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 HWCGAGJTHGBAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-2-21(13-8-4-3-5-9-13)19(24)15-12-14-17(25-15)20-16-10-6-7-11-22(16)18(14)23/h6-7,10-13H,2-5,8-9H2,1H3.
What are the key properties of N-cyclohexyl-N-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
N-cyclohexyl-N-ethyl-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 355.46 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-ethyl-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 2158377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).