ethyl 4-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate

C22H31N5O3S2 — CID 42984113

IUPACethyl 4-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nnc(Cc3cccs3)n2C2CCCCC2)CC1
InChIInChI=1S/C22H31N5O3S2/c1-2-30-22(29)26-12-10-25(11-13-26)20(28)16-32-21-24-23-19(15-18-9-6-14-31-18)27(21)17-7-4-3-5-8-17/h6,9,14,17H,2-5,7-8,10-13,15-16H2,1H3
InChIKeyANTQAOXZLSMHFP-UHFFFAOYSA-N
MW477.66 g/mol
LogP3.83
Rot. Bonds7

About ethyl 4-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate (PubChem CID 42984113) has the molecular formula C22H31N5O3S2 and a molecular weight of 477.66 g/mol. Its IUPAC name is ethyl 4-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate
PubChem CID42984113
Molecular FormulaC22H31N5O3S2
Molecular Weight477.66 g/mol
Exact Mass477.19
IUPAC Nameethyl 4-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nnc(Cc3cccs3)n2C2CCCCC2)CC1
InChIInChI=1S/C22H31N5O3S2/c1-2-30-22(29)26-12-10-25(11-13-26)20(28)16-32-21-24-23-19(15-18-9-6-14-31-18)27(21)17-7-4-3-5-8-17/h6,9,14,17H,2-5,7-8,10-13,15-16H2,1H3
InChIKeyANTQAOXZLSMHFP-UHFFFAOYSA-N
XLogP3.83
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.66
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-(azepan-1-yl)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2432937
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2623494
N-carbamoyl-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2623444
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4789835
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4809837
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2623440
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 2623436
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 8644947
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 40684509
(2S)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2623458
ethyl 4-[2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 3483376
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 2098990

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate (CID 42984113) is ethyl 4-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2nnc(Cc3cccs3)n2C2CCCCC2)CC1.
What is the InChIKey of ethyl 4-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The InChIKey is ANTQAOXZLSMHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S2/c1-2-30-22(29)26-12-10-25(11-13-26)20(28)16-32-21-24-23-19(15-18-9-6-14-31-18)27(21)17-7-4-3-5-8-17/h6,9,14,17H,2-5,7-8,10-13,15-16H2,1H3.
What are the key properties of ethyl 4-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate has a molecular weight of 477.66 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 42984113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).