(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

C20H24N5OS2+ — CID 9266342

IUPAC(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESC[C@@H](Sc1n[nH]c(-c2cccs2)n1)C(=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C20H23N5OS2/c1-15(28-20-21-18(22-23-20)17-8-5-13-27-17)19(26)25-11-9-24(10-12-25)14-16-6-3-2-4-7-16/h2-8,13,15H,9-12,14H2,1H3,(H,21,22,23)/p+1/t15-/m1/s1
InChIKeyVRMNIGKESLFBCA-OAHLLOKOSA-O
MW414.58 g/mol
LogP1.94
Rot. Bonds6

About (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 9266342) has the molecular formula C20H24N5OS2+ and a molecular weight of 414.58 g/mol. Its IUPAC name is (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID9266342
Molecular FormulaC20H24N5OS2+
Molecular Weight414.58 g/mol
Exact Mass414.14
IUPAC Name(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESC[C@@H](Sc1n[nH]c(-c2cccs2)n1)C(=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C20H23N5OS2/c1-15(28-20-21-18(22-23-20)17-8-5-13-27-17)19(26)25-11-9-24(10-12-25)14-16-6-3-2-4-7-16/h2-8,13,15H,9-12,14H2,1H3,(H,21,22,23)/p+1/t15-/m1/s1
InChIKeyVRMNIGKESLFBCA-OAHLLOKOSA-O
XLogP1.94
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 100515605
N-benzyl-N-methyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42968926
(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7456934
(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7857161
(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7857164
(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7818445
(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7857194
(2S)-N-methyl-N-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7857176
(2S)-N-(phenylcarbamoyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41323944
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-quinazolin-4-ylsulfanylpropan-1-one
CID 9324283
N-(2-methylsulfanylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51140075
1-(4-benzhydrylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 34530465

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 9266342) is (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is C[C@@H](Sc1n[nH]c(-c2cccs2)n1)C(=O)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is VRMNIGKESLFBCA-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H23N5OS2/c1-15(28-20-21-18(22-23-20)17-8-5-13-27-17)19(26)25-11-9-24(10-12-25)14-16-6-3-2-4-7-16/h2-8,13,15H,9-12,14H2,1H3,(H,21,22,23)/p+1/t15-/m1/s1.
What are the key properties of (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 414.58 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 9266342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).