N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

About N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 22520555) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

Compound Name	N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
PubChem CID	22520555
Molecular Formula	C21H27N3O2S
Molecular Weight	385.53 g/mol
Exact Mass	385.18
IUPAC Name	N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
SMILES	Cc1c(C(=O)NCCC2=CCCCC2)sc2nc3n(c(=O)c12)CCCCC3
InChI	InChI=1S/C21H27N3O2S/c1-14-17-20(23-16-10-6-3-7-13-24(16)21(17)26)27-18(14)19(25)22-12-11-15-8-4-2-5-9-15/h8H,2-7,9-13H2,1H3,(H,22,25)
InChIKey	MRIBXGFLTJPFBH-UHFFFAOYSA-N
XLogP	4.11
TPSA	63.99 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.53
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 22520555) is N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)NCCC2=CCCCC2)sc2nc3n(c(=O)c12)CCCCC3.

What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The InChIKey is MRIBXGFLTJPFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-14-17-20(23-16-10-6-3-7-13-24(16)21(17)26)27-18(14)19(25)22-12-11-15-8-4-2-5-9-15/h8H,2-7,9-13H2,1H3,(H,22,25).

What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 385.53 g/mol, XLogP of 4.11, 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]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 22520555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).