2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

C24H29N5O3S2 — CID 2998449

IUPAC2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C24H29N5O3S2/c30-22(27-10-12-28(13-11-27)23(31)20-9-4-14-32-20)17-34-24-26-25-21(16-19-8-5-15-33-19)29(24)18-6-2-1-3-7-18/h4-5,8-9,14-15,18H,1-3,6-7,10-13,16-17H2
InChIKeyOXQUWHYJKYUSBK-UHFFFAOYSA-N
MW499.66 g/mol
LogP4.11
Rot. Bonds7

About 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 2998449) has the molecular formula C24H29N5O3S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID2998449
Molecular FormulaC24H29N5O3S2
Molecular Weight499.66 g/mol
Exact Mass499.17
IUPAC Name2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C24H29N5O3S2/c30-22(27-10-12-28(13-11-27)23(31)20-9-4-14-32-20)17-34-24-26-25-21(16-19-8-5-15-33-19)29(24)18-6-2-1-3-7-18/h4-5,8-9,14-15,18H,1-3,6-7,10-13,16-17H2
InChIKeyOXQUWHYJKYUSBK-UHFFFAOYSA-N
XLogP4.11
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-{[4-(2-furylmethyl)-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 829924
Furan-2-carboxylic acid {4-[2-(4-ethyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-phenyl}-amide
CID 3207162
2-[[4-Ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 644745
Furan-2-yl-{4-[phenyl-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-piperazin-1-yl}-methanone
CID 646537
Furan-2-yl-{4-[(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-piperazin-1-yl}-methanone
CID 648185
2-(5-Furan-2-yl-4-furan-2-ylmethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-thiophen-2-ylmethyl-acetamide
CID 648202
{4-[(1-Cyclohexyl-1H-tetrazol-5-yl)-thiophen-2-yl-methyl]-piperazin-1-yl}-furan-2-yl-methanone
CID 650097
N,N-Diethyl-2-(4-furan-2-ylmethyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 654804
2-(5-Furan-2-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-thiophen-2-yl-ethanone
CID 655549
2-(4-Ethyl-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-thiophen-2-ylmethyl-acetamide
CID 655642
{4-[(2-Fluoro-phenyl)-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-piperazin-1-yl}-furan-2-yl-methanone
CID 656214
2-{[4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}-N-(2-furylmethyl)acetamide
CID 832348

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (CID 2998449) is 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is OXQUWHYJKYUSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S2/c30-22(27-10-12-28(13-11-27)23(31)20-9-4-14-32-20)17-34-24-26-25-21(16-19-8-5-15-33-19)29(24)18-6-2-1-3-7-18/h4-5,8-9,14-15,18H,1-3,6-7,10-13,16-17H2.
What are the key properties of 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 499.66 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2998449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).