1-pyrrolidin-1-yl-2-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone

C18H24N6O2S2 — CID 25487733

IUPAC1-pyrrolidin-1-yl-2-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone
SMILESO=C(CSc1n[nH]c(-c2cccs2)n1)N1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C18H24N6O2S2/c25-15(23-5-1-2-6-23)12-22-7-9-24(10-8-22)16(26)13-28-18-19-17(20-21-18)14-4-3-11-27-14/h3-4,11H,1-2,5-10,12-13H2,(H,19,20,21)
InChIKeyVDHDLDSFVXUSOW-UHFFFAOYSA-N
MW420.56 g/mol
LogP1.39
Rot. Bonds6

About 1-pyrrolidin-1-yl-2-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone

1-pyrrolidin-1-yl-2-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone (PubChem CID 25487733) has the molecular formula C18H24N6O2S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-2-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-2-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone
PubChem CID25487733
Molecular FormulaC18H24N6O2S2
Molecular Weight420.56 g/mol
Exact Mass420.14
IUPAC Name1-pyrrolidin-1-yl-2-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone
SMILESO=C(CSc1n[nH]c(-c2cccs2)n1)N1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C18H24N6O2S2/c25-15(23-5-1-2-6-23)12-22-7-9-24(10-8-22)16(26)13-28-18-19-17(20-21-18)14-4-3-11-27-14/h3-4,11H,1-2,5-10,12-13H2,(H,19,20,21)
InChIKeyVDHDLDSFVXUSOW-UHFFFAOYSA-N
XLogP1.39
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-pyrrolidin-1-yl-2-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-(azetidin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 38910140
1-(4-benzhydrylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 34530465
1-[(3R)-3-methylpiperidin-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7457459
2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 6927999
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7857257
1-(2,6-dimethylpiperidin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 5221955
1-(azocan-1-yl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40769995
1-piperidin-1-yl-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17455198
1-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7457488
1-(1H-pyrrol-2-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 9361289
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 4826240
N-(cyclopropylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-2-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-pyrrolidin-1-yl-2-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone (CID 25487733) is 1-pyrrolidin-1-yl-2-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-pyrrolidin-1-yl-2-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-pyrrolidin-1-yl-2-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone is O=C(CSc1n[nH]c(-c2cccs2)n1)N1CCN(CC(=O)N2CCCC2)CC1.
What is the InChIKey of 1-pyrrolidin-1-yl-2-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone?
The InChIKey is VDHDLDSFVXUSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2S2/c25-15(23-5-1-2-6-23)12-22-7-9-24(10-8-22)16(26)13-28-18-19-17(20-21-18)14-4-3-11-27-14/h3-4,11H,1-2,5-10,12-13H2,(H,19,20,21).
What are the key properties of 1-pyrrolidin-1-yl-2-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone?
1-pyrrolidin-1-yl-2-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone has a molecular weight of 420.56 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-2-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 25487733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).