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

C19H18F3N5O2S2 — CID 2457916

IUPAC(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
SMILESCCn1c(S[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1cccs1
InChIInChI=1S/C19H18F3N5O2S2/c1-3-27-17(13-5-4-8-30-13)25-26-19(27)31-10(2)18(29)23-9-14(28)24-12-7-6-11(20)15(21)16(12)22/h4-8,10H,3,9H2,1-2H3,(H,23,29)(H,24,28)/t10-/m1/s1
InChIKeyDXSWFDGVGDXGNQ-SNVBAGLBSA-N
MW469.51 g/mol
LogP3.68
Rot. Bonds8

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

(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide (PubChem CID 2457916) has the molecular formula C19H18F3N5O2S2 and a molecular weight of 469.51 g/mol. Its IUPAC name is (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
PubChem CID2457916
Molecular FormulaC19H18F3N5O2S2
Molecular Weight469.51 g/mol
Exact Mass469.09
IUPAC Name(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
SMILESCCn1c(S[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1cccs1
InChIInChI=1S/C19H18F3N5O2S2/c1-3-27-17(13-5-4-8-30-13)25-26-19(27)31-10(2)18(29)23-9-14(28)24-12-7-6-11(20)15(21)16(12)22/h4-8,10H,3,9H2,1-2H3,(H,23,29)(H,24,28)/t10-/m1/s1
InChIKeyDXSWFDGVGDXGNQ-SNVBAGLBSA-N
XLogP3.68
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
CID 46618194
(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 2515229
(2S)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 41000908
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 7266226
(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
CID 41071894
(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
(2R)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 25344492
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 2479588
N-benzhydryl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42975700
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 46700096
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7266189

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The IUPAC name of (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide (CID 2457916) is (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide.
What is the SMILES notation for (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The canonical SMILES for (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide is CCn1c(S[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1cccs1.
What is the InChIKey of (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The InChIKey is DXSWFDGVGDXGNQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H18F3N5O2S2/c1-3-27-17(13-5-4-8-30-13)25-26-19(27)31-10(2)18(29)23-9-14(28)24-12-7-6-11(20)15(21)16(12)22/h4-8,10H,3,9H2,1-2H3,(H,23,29)(H,24,28)/t10-/m1/s1.
What are the key properties of (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide has a molecular weight of 469.51 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide is sourced from PubChem (CID 2457916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).