2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone

C23H29N5OS2 — CID 34273025

IUPAC2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCC(C)c1ccc(CN2CCN(C(=O)CSc3nnc(-c4cccs4)n3C)CC2)cc1
InChIInChI=1S/C23H29N5OS2/c1-17(2)19-8-6-18(7-9-19)15-27-10-12-28(13-11-27)21(29)16-31-23-25-24-22(26(23)3)20-5-4-14-30-20/h4-9,14,17H,10-13,15-16H2,1-3H3
InChIKeyPNIJSOOVECCJDM-UHFFFAOYSA-N
MW455.65 g/mol
LogP4.10
Rot. Bonds7

About 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone

2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 34273025) has the molecular formula C23H29N5OS2 and a molecular weight of 455.65 g/mol. Its IUPAC name is 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID34273025
Molecular FormulaC23H29N5OS2
Molecular Weight455.65 g/mol
Exact Mass455.18
IUPAC Name2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCC(C)c1ccc(CN2CCN(C(=O)CSc3nnc(-c4cccs4)n3C)CC2)cc1
InChIInChI=1S/C23H29N5OS2/c1-17(2)19-8-6-18(7-9-19)15-27-10-12-28(13-11-27)21(29)16-31-23-25-24-22(26(23)3)20-5-4-14-30-20/h4-9,14,17H,10-13,15-16H2,1-3H3
InChIKeyPNIJSOOVECCJDM-UHFFFAOYSA-N
XLogP4.10
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.65
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24559279
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone
CID 24559248
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24559303
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24559301
1-(4-benzylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16518805
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 24559298
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
CID 8723472
propan-2-yl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 938448
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2473025
1-(4-benzylpiperazin-1-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 33016901
4-(2-methylpropyl)-3-[1-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3591664
3-[3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 18147049

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone (CID 34273025) is 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone is CC(C)c1ccc(CN2CCN(C(=O)CSc3nnc(-c4cccs4)n3C)CC2)cc1.
What is the InChIKey of 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is PNIJSOOVECCJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS2/c1-17(2)19-8-6-18(7-9-19)15-27-10-12-28(13-11-27)21(29)16-31-23-25-24-22(26(23)3)20-5-4-14-30-20/h4-9,14,17H,10-13,15-16H2,1-3H3.
What are the key properties of 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone?
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 455.65 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 34273025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).