ethyl 1-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate

C22H28ClN5O3S — CID 27763295

IUPACethyl 1-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)CC1
InChIInChI=1S/C22H28ClN5O3S/c1-2-31-20(30)16-9-13-26(14-10-16)19(29)15-32-22-25-24-21(27-11-5-6-12-27)28(22)18-8-4-3-7-17(18)23/h3-4,7-8,16H,2,5-6,9-15H2,1H3
InChIKeyFRHJJYAVLUKTTR-UHFFFAOYSA-N
MW478.02 g/mol
LogP3.41
Rot. Bonds7

About ethyl 1-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 27763295) has the molecular formula C22H28ClN5O3S and a molecular weight of 478.02 g/mol. Its IUPAC name is ethyl 1-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
PubChem CID27763295
Molecular FormulaC22H28ClN5O3S
Molecular Weight478.02 g/mol
Exact Mass477.16
IUPAC Nameethyl 1-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)CC1
InChIInChI=1S/C22H28ClN5O3S/c1-2-31-20(30)16-9-13-26(14-10-16)19(29)15-32-22-25-24-21(27-11-5-6-12-27)28(22)18-8-4-3-7-17(18)23/h3-4,7-8,16H,2,5-6,9-15H2,1H3
InChIKeyFRHJJYAVLUKTTR-UHFFFAOYSA-N
XLogP3.41
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.02
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate with MolForge

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Related Compounds

2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 55846199
ethyl 1-[(2R)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxylate
CID 27778867
2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 27763320
4-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 47015845
ethyl 1-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 3400231
2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 24606703
(4S)-5-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 41083576
ethyl 6-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27763506
2-[[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 27763489
ethyl 1-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 55318266
N'-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 27763398
1-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 60585096

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate (CID 27763295) is ethyl 1-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)CC1.
What is the InChIKey of ethyl 1-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
The InChIKey is FRHJJYAVLUKTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O3S/c1-2-31-20(30)16-9-13-26(14-10-16)19(29)15-32-22-25-24-21(27-11-5-6-12-27)28(22)18-8-4-3-7-17(18)23/h3-4,7-8,16H,2,5-6,9-15H2,1H3.
What are the key properties of ethyl 1-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 478.02 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 27763295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).