2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzamide

C22H31N5O2S — CID 86945369

IUPAC2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1nnc(CNC(=O)c2ccccc2SCC(=O)NC2CCCCCCC2)n1C
InChIInChI=1S/C22H31N5O2S/c1-16-25-26-20(27(16)2)14-23-22(29)18-12-8-9-13-19(18)30-15-21(28)24-17-10-6-4-3-5-7-11-17/h8-9,12-13,17H,3-7,10-11,14-15H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyWBQPEUCNPHGZJM-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.37
Rot. Bonds7

About 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzamide

2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 86945369) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID86945369
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC Name2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1nnc(CNC(=O)c2ccccc2SCC(=O)NC2CCCCCCC2)n1C
InChIInChI=1S/C22H31N5O2S/c1-16-25-26-20(27(16)2)14-23-22(29)18-12-8-9-13-19(18)30-15-21(28)24-17-10-6-4-3-5-7-11-17/h8-9,12-13,17H,3-7,10-11,14-15H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyWBQPEUCNPHGZJM-UHFFFAOYSA-N
XLogP3.37
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzamide with MolForge

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Related Compounds

2-chloro-N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 3956130
2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-cyclopentylbenzamide
CID 9214809
N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126073381
2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[(2-fluorophenyl)methyl]benzamide
CID 4856609
2,4-dichloro-N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126339401
4-chloro-N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 6495956
2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-pyrazol-1-ylpropyl)benzamide
CID 86846279
2-(2-amino-2-oxoethyl)sulfanyl-N-cyclopentylbenzamide
CID 37345038
2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[(1R)-1-(furan-2-yl)ethyl]benzamide
CID 9481807
N-cyclohexyl-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzamide
CID 46449832
N-cycloheptyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 977665
N-cyclooctyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4265490

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzamide (CID 86945369) is 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzamide is Cc1nnc(CNC(=O)c2ccccc2SCC(=O)NC2CCCCCCC2)n1C.
What is the InChIKey of 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is WBQPEUCNPHGZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-16-25-26-20(27(16)2)14-23-22(29)18-12-8-9-13-19(18)30-15-21(28)24-17-10-6-4-3-5-7-11-17/h8-9,12-13,17H,3-7,10-11,14-15H2,1-2H3,(H,23,29)(H,24,28).
What are the key properties of 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzamide?
2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 429.59 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 86945369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).