(2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C23H34N5OS+ — CID 9263915

IUPAC(2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCC[C@H]1CCCCN1C(=O)[C@@H](C)Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1
InChIInChI=1S/C23H33N5OS/c1-3-19-11-7-8-16-27(19)22(29)18(2)30-23-25-24-21(17-26-14-9-10-15-26)28(23)20-12-5-4-6-13-20/h4-6,12-13,18-19H,3,7-11,14-17H2,1-2H3/p+1/t18-,19+/m1/s1
InChIKeyXAXDTTGLUJIFAK-MOPGFXCFSA-O
MW428.63 g/mol
LogP2.72
Rot. Bonds7

About (2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

(2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 9263915) has the molecular formula C23H34N5OS+ and a molecular weight of 428.63 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID9263915
Molecular FormulaC23H34N5OS+
Molecular Weight428.63 g/mol
Exact Mass428.25
IUPAC Name(2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCC[C@H]1CCCCN1C(=O)[C@@H](C)Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1
InChIInChI=1S/C23H33N5OS/c1-3-19-11-7-8-16-27(19)22(29)18(2)30-23-25-24-21(17-26-14-9-10-15-26)28(23)20-12-5-4-6-13-20/h4-6,12-13,18-19H,3,7-11,14-17H2,1-2H3/p+1/t18-,19+/m1/s1
InChIKeyXAXDTTGLUJIFAK-MOPGFXCFSA-O
XLogP2.72
TPSA55.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.63
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one with MolForge

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Related Compounds

(2S)-1-[(2R)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 41084119
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 78762737
1-(2-ethylpiperidin-1-yl)-2-(2-fluorophenyl)sulfanylpropan-1-one
CID 112778414
(2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylpropan-1-one
CID 93250399
(2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylpropan-1-one
CID 40565685
1-(2-ethylpiperidin-1-yl)-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]propan-1-one
CID 46545523
1-(2-ethylpiperidin-1-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 84603272
1-(2-ethylpiperidin-1-yl)-2-quinazolin-4-ylsulfanylpropan-1-one
CID 78761223
1-(2-ethylpiperidin-1-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 78765300
2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 55386205
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 78764369
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 42977106

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 9263915) is (2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is CC[C@H]1CCCCN1C(=O)[C@@H](C)Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1.
What is the InChIKey of (2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is XAXDTTGLUJIFAK-MOPGFXCFSA-O. The full InChI is InChI=1S/C23H33N5OS/c1-3-19-11-7-8-16-27(19)22(29)18(2)30-23-25-24-21(17-26-14-9-10-15-26)28(23)20-12-5-4-6-13-20/h4-6,12-13,18-19H,3,7-11,14-17H2,1-2H3/p+1/t18-,19+/m1/s1.
What are the key properties of (2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 428.63 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 9263915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).