N-[2-(cyclohexen-1-yl)ethyl]-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide

C22H29N5O2S — CID 50761733

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide
SMILESCC(C)Cn1c(=O)c2sccc2n2c(CCC(=O)NCCC3=CCCCC3)nnc12
InChIInChI=1S/C22H29N5O2S/c1-15(2)14-26-21(29)20-17(11-13-30-20)27-18(24-25-22(26)27)8-9-19(28)23-12-10-16-6-4-3-5-7-16/h6,11,13,15H,3-5,7-10,12,14H2,1-2H3,(H,23,28)
InChIKeyHFNBNGRPWBIDBJ-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.70
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide

N-[2-(cyclohexen-1-yl)ethyl]-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide (PubChem CID 50761733) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide
PubChem CID50761733
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide
SMILESCC(C)Cn1c(=O)c2sccc2n2c(CCC(=O)NCCC3=CCCCC3)nnc12
InChIInChI=1S/C22H29N5O2S/c1-15(2)14-26-21(29)20-17(11-13-30-20)27-18(24-25-22(26)27)8-9-19(28)23-12-10-16-6-4-3-5-7-16/h6,11,13,15H,3-5,7-10,12,14H2,1-2H3,(H,23,28)
InChIKeyHFNBNGRPWBIDBJ-UHFFFAOYSA-N
XLogP3.70
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-(cyclohexen-1-yl)ethyl]-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide with MolForge

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904635
N-cyclopropyl-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide
CID 50761650
3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-[(2R)-2-phenylpropyl]propanamide
CID 93071847
N-[2-(3,4-diethoxyphenyl)ethyl]-4-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide
CID 22423985
N-(2,4-difluorophenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide
CID 53367419
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 3228342
N-[(4-fluorophenyl)methyl]-3-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
CID 50761947
N-[2-(cyclohexen-1-yl)ethyl]-2-[8-(furan-2-ylmethyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53043363
N-[(4-fluorophenyl)methyl]-3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
CID 50761768
N-[(2-fluorophenyl)methyl]-3-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
CID 50743043
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20881126
N-[(2-chlorophenyl)methyl]-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
CID 46246561

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide (CID 50761733) is N-[2-(cyclohexen-1-yl)ethyl]-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide is CC(C)Cn1c(=O)c2sccc2n2c(CCC(=O)NCCC3=CCCCC3)nnc12.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide?
The InChIKey is HFNBNGRPWBIDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-15(2)14-26-21(29)20-17(11-13-30-20)27-18(24-25-22(26)27)8-9-19(28)23-12-10-16-6-4-3-5-7-16/h6,11,13,15H,3-5,7-10,12,14H2,1-2H3,(H,23,28).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide has a molecular weight of 427.57 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide is sourced from PubChem (CID 50761733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).