(2S)-1-(4-ethylpiperazin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C24H28FN5O2S — CID 30993898

IUPAC(2S)-1-(4-ethylpiperazin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCCN1CCN(C(=O)[C@H](C)Sc2nnc(COc3ccccc3F)n2-c2ccccc2)CC1
InChIInChI=1S/C24H28FN5O2S/c1-3-28-13-15-29(16-14-28)23(31)18(2)33-24-27-26-22(30(24)19-9-5-4-6-10-19)17-32-21-12-8-7-11-20(21)25/h4-12,18H,3,13-17H2,1-2H3/t18-/m0/s1
InChIKeyNSZAGOLPXDVZDX-SFHVURJKSA-N
MW469.59 g/mol
LogP3.63
Rot. Bonds8

About (2S)-1-(4-ethylpiperazin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

(2S)-1-(4-ethylpiperazin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 30993898) has the molecular formula C24H28FN5O2S and a molecular weight of 469.59 g/mol. Its IUPAC name is (2S)-1-(4-ethylpiperazin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-ethylpiperazin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID30993898
Molecular FormulaC24H28FN5O2S
Molecular Weight469.59 g/mol
Exact Mass469.19
IUPAC Name(2S)-1-(4-ethylpiperazin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCCN1CCN(C(=O)[C@H](C)Sc2nnc(COc3ccccc3F)n2-c2ccccc2)CC1
InChIInChI=1S/C24H28FN5O2S/c1-3-28-13-15-29(16-14-28)23(31)18(2)33-24-27-26-22(30(24)19-9-5-4-6-10-19)17-32-21-12-8-7-11-20(21)25/h4-12,18H,3,13-17H2,1-2H3/t18-/m0/s1
InChIKeyNSZAGOLPXDVZDX-SFHVURJKSA-N
XLogP3.63
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

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CID 32994364
2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 46825266
(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 2547090
(2S)-2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 25392553
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 42977106
N-(2-acetylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46674914
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 55562549
(2R)-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 25409247
methyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2103289
2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 4875756
1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 4853438
(2S)-1-(4-ethylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 7762419

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-ethylpiperazin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(4-ethylpiperazin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 30993898) is (2S)-1-(4-ethylpiperazin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(4-ethylpiperazin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(4-ethylpiperazin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is CCN1CCN(C(=O)[C@H](C)Sc2nnc(COc3ccccc3F)n2-c2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-ethylpiperazin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is NSZAGOLPXDVZDX-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28FN5O2S/c1-3-28-13-15-29(16-14-28)23(31)18(2)33-24-27-26-22(30(24)19-9-5-4-6-10-19)17-32-21-12-8-7-11-20(21)25/h4-12,18H,3,13-17H2,1-2H3/t18-/m0/s1.
What are the key properties of (2S)-1-(4-ethylpiperazin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2S)-1-(4-ethylpiperazin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 469.59 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-ethylpiperazin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 30993898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).