(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C21H23FN4O2S — CID 7897361

IUPAC(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccccc1-c1nnc(S[C@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)n1C
InChIInChI=1S/C21H23FN4O2S/c1-13(15-9-11-16(22)12-10-15)23-20(27)14(2)29-21-25-24-19(26(21)3)17-7-5-6-8-18(17)28-4/h5-14H,1-4H3,(H,23,27)/t13-,14+/m0/s1
InChIKeyIXGXWTAZXKIGFO-UONOGXRCSA-N
MW414.51 g/mol
LogP3.99
Rot. Bonds7

About (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 7897361) has the molecular formula C21H23FN4O2S and a molecular weight of 414.51 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID7897361
Molecular FormulaC21H23FN4O2S
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC Name(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccccc1-c1nnc(S[C@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)n1C
InChIInChI=1S/C21H23FN4O2S/c1-13(15-9-11-16(22)12-10-15)23-20(27)14(2)29-21-25-24-19(26(21)3)17-7-5-6-8-18(17)28-4/h5-14H,1-4H3,(H,23,27)/t13-,14+/m0/s1
InChIKeyIXGXWTAZXKIGFO-UONOGXRCSA-N
XLogP3.99
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7815480
(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 7690519
(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7516210
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
CID 78764288
(2S)-N-(tert-butylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8888277
N-[1-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 112787259
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 112782360
(2S)-N-(2,4-dimethylphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8888051
N-[1-(4-fluorophenyl)ethyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112784598
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7514237
(2S)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 8888224
(2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 7239908

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 7897361) is (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccccc1-c1nnc(S[C@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)n1C.
What is the InChIKey of (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is IXGXWTAZXKIGFO-UONOGXRCSA-N. The full InChI is InChI=1S/C21H23FN4O2S/c1-13(15-9-11-16(22)12-10-15)23-20(27)14(2)29-21-25-24-19(26(21)3)17-7-5-6-8-18(17)28-4/h5-14H,1-4H3,(H,23,27)/t13-,14+/m0/s1.
What are the key properties of (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 414.51 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 7897361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).