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

C19H21FN4OS2 — CID 7266226

IUPAC(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
SMILESCCn1c(S[C@@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)nnc1-c1cccs1
InChIInChI=1S/C19H21FN4OS2/c1-4-24-17(16-6-5-11-26-16)22-23-19(24)27-13(3)18(25)21-12(2)14-7-9-15(20)10-8-14/h5-13H,4H2,1-3H3,(H,21,25)/t12-,13+/m1/s1
InChIKeyWLKQUIISMYZFOC-OLZOCXBDSA-N
MW404.54 g/mol
LogP4.52
Rot. Bonds7

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

(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide (PubChem CID 7266226) has the molecular formula C19H21FN4OS2 and a molecular weight of 404.54 g/mol. Its IUPAC name is (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
PubChem CID7266226
Molecular FormulaC19H21FN4OS2
Molecular Weight404.54 g/mol
Exact Mass404.11
IUPAC Name(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
SMILESCCn1c(S[C@@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)nnc1-c1cccs1
InChIInChI=1S/C19H21FN4OS2/c1-4-24-17(16-6-5-11-26-16)22-23-19(24)27-13(3)18(25)21-12(2)14-7-9-15(20)10-8-14/h5-13H,4H2,1-3H3,(H,21,25)/t12-,13+/m1/s1
InChIKeyWLKQUIISMYZFOC-OLZOCXBDSA-N
XLogP4.52
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 7239908
N-benzhydryl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42975700
4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 112774263
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
CID 46618194
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7266189
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7181909
(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7420900
(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 2586468
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 2633812
(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]propanamide
CID 9321523
N-[1-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 78765310
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 6500541

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide (CID 7266226) is (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide is CCn1c(S[C@@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)nnc1-c1cccs1.
What is the InChIKey of (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide?
The InChIKey is WLKQUIISMYZFOC-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H21FN4OS2/c1-4-24-17(16-6-5-11-26-16)22-23-19(24)27-13(3)18(25)21-12(2)14-7-9-15(20)10-8-14/h5-13H,4H2,1-3H3,(H,21,25)/t12-,13+/m1/s1.
What are the key properties of (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide?
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide has a molecular weight of 404.54 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide is sourced from PubChem (CID 7266226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).