(2S)-1-(4-benzylpiperidin-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one

C23H25N5OS — CID 40678913

IUPAC(2S)-1-(4-benzylpiperidin-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one
SMILESC[C@H](Sc1n[nH]c2nc3ccccc3n12)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H25N5OS/c1-16(30-23-26-25-22-24-19-9-5-6-10-20(19)28(22)23)21(29)27-13-11-18(12-14-27)15-17-7-3-2-4-8-17/h2-10,16,18H,11-15H2,1H3,(H,24,25)/t16-/m0/s1
InChIKeyLJKQYUVFLXIDHA-INIZCTEOSA-N
MW419.55 g/mol
LogP4.17
Rot. Bonds5

About (2S)-1-(4-benzylpiperidin-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one

(2S)-1-(4-benzylpiperidin-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one (PubChem CID 40678913) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperidin-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-benzylpiperidin-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one
PubChem CID40678913
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC Name(2S)-1-(4-benzylpiperidin-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one
SMILESC[C@H](Sc1n[nH]c2nc3ccccc3n12)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H25N5OS/c1-16(30-23-26-25-22-24-19-9-5-6-10-20(19)28(22)23)21(29)27-13-11-18(12-14-27)15-17-7-3-2-4-8-17/h2-10,16,18H,11-15H2,1H3,(H,24,25)/t16-/m0/s1
InChIKeyLJKQYUVFLXIDHA-INIZCTEOSA-N
XLogP4.17
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 8889954
1-(4-benzylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 51073687
(2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one
CID 2575053
(2R)-N-(cyclopropylcarbamoyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 41082519
1-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoyl]imidazolidin-2-one
CID 17399038
(2S)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoate
CID 2060293
(2S)-N-ethyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 41040982
(2R)-N-ethyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 41040981
(2S)-1-(4-benzylpiperidin-1-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one
CID 8735182
2-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide
CID 55421659
(2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 8937767
(2S)-1-(4-benzylpiperidin-1-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8959865

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperidin-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one?
The IUPAC name of (2S)-1-(4-benzylpiperidin-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one (CID 40678913) is (2S)-1-(4-benzylpiperidin-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one.
What is the SMILES notation for (2S)-1-(4-benzylpiperidin-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one?
The canonical SMILES for (2S)-1-(4-benzylpiperidin-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one is C[C@H](Sc1n[nH]c2nc3ccccc3n12)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-benzylpiperidin-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one?
The InChIKey is LJKQYUVFLXIDHA-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-16(30-23-26-25-22-24-19-9-5-6-10-20(19)28(22)23)21(29)27-13-11-18(12-14-27)15-17-7-3-2-4-8-17/h2-10,16,18H,11-15H2,1H3,(H,24,25)/t16-/m0/s1.
What are the key properties of (2S)-1-(4-benzylpiperidin-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one?
(2S)-1-(4-benzylpiperidin-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one has a molecular weight of 419.55 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzylpiperidin-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one is sourced from PubChem (CID 40678913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).