(2S)-N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H22N4O3S — CID 7651483

IUPAC(2S)-N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCn1c(S[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccoc1C
InChIInChI=1S/C20H22N4O3S/c1-5-24-18(17-9-10-27-13(17)3)22-23-20(24)28-14(4)19(26)21-16-8-6-7-15(11-16)12(2)25/h6-11,14H,5H2,1-4H3,(H,21,26)/t14-/m0/s1
InChIKeyOXYMBIIRTGYTSH-AWEZNQCLSA-N
MW398.49 g/mol
LogP4.19
Rot. Bonds7

About (2S)-N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 7651483) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is (2S)-N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID7651483
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name(2S)-N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCn1c(S[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccoc1C
InChIInChI=1S/C20H22N4O3S/c1-5-24-18(17-9-10-27-13(17)3)22-23-20(24)28-14(4)19(26)21-16-8-6-7-15(11-16)12(2)25/h6-11,14H,5H2,1-4H3,(H,21,26)/t14-/m0/s1
InChIKeyOXYMBIIRTGYTSH-AWEZNQCLSA-N
XLogP4.19
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7427372
(2S)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7651552
(2S)-N-(3,4-difluorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8945293
(2R)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 8945338
(2S)-N-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7651738
(2S)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7651687
(2S)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8881785
N-(3-acetylphenyl)-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78659328
(2R)-N-(2-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7651655
(2R)-N-(5-chloro-2-pyridinyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7651756
(2R)-N-(3-acetylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7815927
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 78628379

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 7651483) is (2S)-N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCn1c(S[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccoc1C.
What is the InChIKey of (2S)-N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is OXYMBIIRTGYTSH-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-5-24-18(17-9-10-27-13(17)3)22-23-20(24)28-14(4)19(26)21-16-8-6-7-15(11-16)12(2)25/h6-11,14H,5H2,1-4H3,(H,21,26)/t14-/m0/s1.
What are the key properties of (2S)-N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 398.49 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 7651483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).