N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide

C21H27N3O2S — CID 53008105

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cnc2sc3c(n2c1=O)CCCCCC3
InChIInChI=1S/C21H27N3O2S/c25-19(22-13-12-15-8-4-3-5-9-15)16-14-23-21-24(20(16)26)17-10-6-1-2-7-11-18(17)27-21/h8,14H,1-7,9-13H2,(H,22,25)
InChIKeyOJDIRSNMXZMRIM-UHFFFAOYSA-N
MW385.53 g/mol
LogP4.04
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide (PubChem CID 53008105) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide
PubChem CID53008105
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cnc2sc3c(n2c1=O)CCCCCC3
InChIInChI=1S/C21H27N3O2S/c25-19(22-13-12-15-8-4-3-5-9-15)16-14-23-21-24(20(16)26)17-10-6-1-2-7-11-18(17)27-21/h8,14H,1-7,9-13H2,(H,22,25)
InChIKeyOJDIRSNMXZMRIM-UHFFFAOYSA-N
XLogP4.04
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.04
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[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide (CID 53008105) is N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-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[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide is O=C(NCCC1=CCCCC1)c1cnc2sc3c(n2c1=O)CCCCCC3.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide?
The InChIKey is OJDIRSNMXZMRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c25-19(22-13-12-15-8-4-3-5-9-15)16-14-23-21-24(20(16)26)17-10-6-1-2-7-11-18(17)27-21/h8,14H,1-7,9-13H2,(H,22,25).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide has a molecular weight of 385.53 g/mol, XLogP of 4.04, 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[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide is sourced from PubChem (CID 53008105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).