N-[2-(cyclohexen-1-yl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide

C18H21N3O2S — CID 51692103

IUPACN-[2-(cyclohexen-1-yl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cnc2sc3c(n2c1=O)CCC3
InChIInChI=1S/C18H21N3O2S/c22-16(19-10-9-12-5-2-1-3-6-12)13-11-20-18-21(17(13)23)14-7-4-8-15(14)24-18/h5,11H,1-4,6-10H2,(H,19,22)
InChIKeyJWMHVHASBMEXEY-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.87
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide (PubChem CID 51692103) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
PubChem CID51692103
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cnc2sc3c(n2c1=O)CCC3
InChIInChI=1S/C18H21N3O2S/c22-16(19-10-9-12-5-2-1-3-6-12)13-11-20-18-21(17(13)23)14-7-4-8-15(14)24-18/h5,11H,1-4,6-10H2,(H,19,22)
InChIKeyJWMHVHASBMEXEY-UHFFFAOYSA-N
XLogP2.87
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide (CID 51692103) is N-[2-(cyclohexen-1-yl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide is O=C(NCCC1=CCCCC1)c1cnc2sc3c(n2c1=O)CCC3.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide?
The InChIKey is JWMHVHASBMEXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c22-16(19-10-9-12-5-2-1-3-6-12)13-11-20-18-21(17(13)23)14-7-4-8-15(14)24-18/h5,11H,1-4,6-10H2,(H,19,22).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide has a molecular weight of 343.45 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide is sourced from PubChem (CID 51692103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).