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

C20H21FN4O2S — CID 8024407

IUPAC(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-n2cnnc2S[C@@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H21FN4O2S/c1-13(15-4-6-16(21)7-5-15)23-19(26)14(2)28-20-24-22-12-25(20)17-8-10-18(27-3)11-9-17/h4-14H,1-3H3,(H,23,26)/t13-,14-/m0/s1
InChIKeyZJXHVMIHLUKRDS-KBPBESRZSA-N
MW400.48 g/mol
LogP3.77
Rot. Bonds7

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

(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 8024407) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID8024407
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-n2cnnc2S[C@@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H21FN4O2S/c1-13(15-4-6-16(21)7-5-15)23-19(26)14(2)28-20-24-22-12-25(20)17-8-10-18(27-3)11-9-17/h4-14H,1-3H3,(H,23,26)/t13-,14-/m0/s1
InChIKeyZJXHVMIHLUKRDS-KBPBESRZSA-N
XLogP3.77
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7516210
(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7675728
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7514237
1-(3,4-difluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 4787755
(2S)-N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7902232
(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7897361
N-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40631180
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46616977
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 4796609
N-(3,5-dimethoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16529743
(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7800856
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7474142

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 8024407) is (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(-n2cnnc2S[C@@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)cc1.
What is the InChIKey of (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is ZJXHVMIHLUKRDS-KBPBESRZSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-13(15-4-6-16(21)7-5-15)23-19(26)14(2)28-20-24-22-12-25(20)17-8-10-18(27-3)11-9-17/h4-14H,1-3H3,(H,23,26)/t13-,14-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 400.48 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 8024407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).