N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide

C20H25N3O2S — CID 53008097

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cnc2sc3c(n2c1=O)CCCCC3
InChIInChI=1S/C20H25N3O2S/c24-18(21-12-11-14-7-3-1-4-8-14)15-13-22-20-23(19(15)25)16-9-5-2-6-10-17(16)26-20/h7,13H,1-6,8-12H2,(H,21,24)
InChIKeyXQUAWMQMWHXSOJ-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.65
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide (PubChem CID 53008097) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide
PubChem CID53008097
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cnc2sc3c(n2c1=O)CCCCC3
InChIInChI=1S/C20H25N3O2S/c24-18(21-12-11-14-7-3-1-4-8-14)15-13-22-20-23(19(15)25)16-9-5-2-6-10-17(16)26-20/h7,13H,1-6,8-12H2,(H,21,24)
InChIKeyXQUAWMQMWHXSOJ-UHFFFAOYSA-N
XLogP3.65
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.65
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]-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide (CID 53008097) is N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide is O=C(NCCC1=CCCCC1)c1cnc2sc3c(n2c1=O)CCCCC3.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide?
The InChIKey is XQUAWMQMWHXSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c24-18(21-12-11-14-7-3-1-4-8-14)15-13-22-20-23(19(15)25)16-9-5-2-6-10-17(16)26-20/h7,13H,1-6,8-12H2,(H,21,24).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide has a molecular weight of 371.51 g/mol, XLogP of 3.65, 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]-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide is sourced from PubChem (CID 53008097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).