N-(1-cyanocyclohexyl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C27H31N5O2S — CID 16509565

IUPACN-(1-cyanocyclohexyl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccccc1-c1nnc(SC(C)C(=O)NC2(C#N)CCCCC2)n1CCc1ccccc1
InChIInChI=1S/C27H31N5O2S/c1-20(25(33)29-27(19-28)16-9-4-10-17-27)35-26-31-30-24(22-13-7-8-14-23(22)34-2)32(26)18-15-21-11-5-3-6-12-21/h3,5-8,11-14,20H,4,9-10,15-18H2,1-2H3,(H,29,33)
InChIKeyAFRSTRYOUDTYBS-UHFFFAOYSA-N
MW489.65 g/mol
LogP5.02
Rot. Bonds9

About N-(1-cyanocyclohexyl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(1-cyanocyclohexyl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 16509565) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID16509565
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC NameN-(1-cyanocyclohexyl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccccc1-c1nnc(SC(C)C(=O)NC2(C#N)CCCCC2)n1CCc1ccccc1
InChIInChI=1S/C27H31N5O2S/c1-20(25(33)29-27(19-28)16-9-4-10-17-27)35-26-31-30-24(22-13-7-8-14-23(22)34-2)32(26)18-15-21-11-5-3-6-12-21/h3,5-8,11-14,20H,4,9-10,15-18H2,1-2H3,(H,29,33)
InChIKeyAFRSTRYOUDTYBS-UHFFFAOYSA-N
XLogP5.02
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.65
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-cyanocyclohexyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16536774
N-(1-cyanocyclohexyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51141007
(2S)-2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 2565156
(2S)-N-(1-cyanocyclohexyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7168972
N-cyclopropyl-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 46824400
1-(azepan-1-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16509573
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 7989773
2-[[4-benzyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 3168284
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 51234667
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 7879593
(2R)-N-(1-cyanocyclohexyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7816748
2-[1-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 46821446

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(1-cyanocyclohexyl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 16509565) is N-(1-cyanocyclohexyl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccccc1-c1nnc(SC(C)C(=O)NC2(C#N)CCCCC2)n1CCc1ccccc1.
What is the InChIKey of N-(1-cyanocyclohexyl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is AFRSTRYOUDTYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-20(25(33)29-27(19-28)16-9-4-10-17-27)35-26-31-30-24(22-13-7-8-14-23(22)34-2)32(26)18-15-21-11-5-3-6-12-21/h3,5-8,11-14,20H,4,9-10,15-18H2,1-2H3,(H,29,33).
What are the key properties of N-(1-cyanocyclohexyl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(1-cyanocyclohexyl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 489.65 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 16509565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).