N-(2-cyanoethyl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide

C26H28FN5O2S — CID 55546658

IUPACN-(2-cyanoethyl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(N(CCC#N)C(=O)C(C)Sc2nnc(-c3ccc(F)cc3)n2CC2CCCO2)cc1
InChIInChI=1S/C26H28FN5O2S/c1-18-6-12-22(13-7-18)31(15-4-14-28)25(33)19(2)35-26-30-29-24(20-8-10-21(27)11-9-20)32(26)17-23-5-3-16-34-23/h6-13,19,23H,3-5,15-17H2,1-2H3
InChIKeyRSJWGACAUXYOHU-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.00
Rot. Bonds9

About N-(2-cyanoethyl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide

N-(2-cyanoethyl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide (PubChem CID 55546658) has the molecular formula C26H28FN5O2S and a molecular weight of 493.61 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
PubChem CID55546658
Molecular FormulaC26H28FN5O2S
Molecular Weight493.61 g/mol
Exact Mass493.19
IUPAC NameN-(2-cyanoethyl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(N(CCC#N)C(=O)C(C)Sc2nnc(-c3ccc(F)cc3)n2CC2CCCO2)cc1
InChIInChI=1S/C26H28FN5O2S/c1-18-6-12-22(13-7-18)31(15-4-14-28)25(33)19(2)35-26-30-29-24(20-8-10-21(27)11-9-20)32(26)17-23-5-3-16-34-23/h6-13,19,23H,3-5,15-17H2,1-2H3
InChIKeyRSJWGACAUXYOHU-UHFFFAOYSA-N
XLogP5.00
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 55563382
(2R)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7252255
(2R)-N-cyclopropyl-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7252263
(2S)-1-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 41214700
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43046568
1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 42986725
(2R)-N-carbamoyl-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 7758042
N-(2-cyanoethyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 55562611
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 7758021
N-ethyl-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 42975549
propan-2-yl 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55309856
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7252266

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
The IUPAC name of N-(2-cyanoethyl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide (CID 55546658) is N-(2-cyanoethyl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide is Cc1ccc(N(CCC#N)C(=O)C(C)Sc2nnc(-c3ccc(F)cc3)n2CC2CCCO2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
The InChIKey is RSJWGACAUXYOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2S/c1-18-6-12-22(13-7-18)31(15-4-14-28)25(33)19(2)35-26-30-29-24(20-8-10-21(27)11-9-20)32(26)17-23-5-3-16-34-23/h6-13,19,23H,3-5,15-17H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
N-(2-cyanoethyl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide has a molecular weight of 493.61 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 55546658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).