(2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylpropanamide

C19H19FN6O2S — CID 95730960

IUPAC(2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylpropanamide
SMILESC[C@H](Sc1nnc(CC(=O)Nc2ccccc2F)n1C)C(=O)Nc1cccnc1
InChIInChI=1S/C19H19FN6O2S/c1-12(18(28)22-13-6-5-9-21-11-13)29-19-25-24-16(26(19)2)10-17(27)23-15-8-4-3-7-14(15)20/h3-9,11-12H,10H2,1-2H3,(H,22,28)(H,23,27)/t12-/m0/s1
InChIKeyNXZFSAGITJHDIY-LBPRGKRZSA-N
MW414.47 g/mol
LogP2.65
Rot. Bonds7

About (2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylpropanamide

(2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylpropanamide (PubChem CID 95730960) has the molecular formula C19H19FN6O2S and a molecular weight of 414.47 g/mol. Its IUPAC name is (2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylpropanamide
PubChem CID95730960
Molecular FormulaC19H19FN6O2S
Molecular Weight414.47 g/mol
Exact Mass414.13
IUPAC Name(2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylpropanamide
SMILESC[C@H](Sc1nnc(CC(=O)Nc2ccccc2F)n1C)C(=O)Nc1cccnc1
InChIInChI=1S/C19H19FN6O2S/c1-12(18(28)22-13-6-5-9-21-11-13)29-19-25-24-16(26(19)2)10-17(27)23-15-8-4-3-7-14(15)20/h3-9,11-12H,10H2,1-2H3,(H,22,28)(H,23,27)/t12-/m0/s1
InChIKeyNXZFSAGITJHDIY-LBPRGKRZSA-N
XLogP2.65
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)butanamide
CID 41133887
(2R)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7427114
(2S)-2-[[5-(2-anilino-2-oxoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 41008564
(2R)-2-[[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 40990305
2-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 25239307
N-(4-chlorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78764714
(2S)-2-[[5-[2-(2-chloroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 41008608
2-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 3895359
2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 4261458
2-(2-fluorophenyl)-N-pyridin-3-ylacetamide
CID 4195275
(2S)-N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7516164
2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 6495476

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylpropanamide?
The IUPAC name of (2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylpropanamide (CID 95730960) is (2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylpropanamide.
What is the SMILES notation for (2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylpropanamide?
The canonical SMILES for (2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylpropanamide is C[C@H](Sc1nnc(CC(=O)Nc2ccccc2F)n1C)C(=O)Nc1cccnc1.
What is the InChIKey of (2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylpropanamide?
The InChIKey is NXZFSAGITJHDIY-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19FN6O2S/c1-12(18(28)22-13-6-5-9-21-11-13)29-19-25-24-16(26(19)2)10-17(27)23-15-8-4-3-7-14(15)20/h3-9,11-12H,10H2,1-2H3,(H,22,28)(H,23,27)/t12-/m0/s1.
What are the key properties of (2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylpropanamide?
(2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylpropanamide has a molecular weight of 414.47 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylpropanamide is sourced from PubChem (CID 95730960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).