ethyl 1-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxylate

C26H30N4O4S — CID 42972903

IUPACethyl 1-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)Sc2nnc(-c3cccc(OC)c3)n2-c2ccccc2)CC1
InChIInChI=1S/C26H30N4O4S/c1-4-34-25(32)19-13-15-29(16-14-19)24(31)18(2)35-26-28-27-23(20-9-8-12-22(17-20)33-3)30(26)21-10-6-5-7-11-21/h5-12,17-19H,4,13-16H2,1-3H3
InChIKeyRMNPVCGZUDHHQW-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.23
Rot. Bonds8

About ethyl 1-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxylate

ethyl 1-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxylate (PubChem CID 42972903) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is ethyl 1-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
PubChem CID42972903
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Nameethyl 1-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)Sc2nnc(-c3cccc(OC)c3)n2-c2ccccc2)CC1
InChIInChI=1S/C26H30N4O4S/c1-4-34-25(32)19-13-15-29(16-14-19)24(31)18(2)35-26-28-27-23(20-9-8-12-22(17-20)33-3)30(26)21-10-6-5-7-11-21/h5-12,17-19H,4,13-16H2,1-3H3
InChIKeyRMNPVCGZUDHHQW-UHFFFAOYSA-N
XLogP4.23
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 42973810
ethyl 1-[(2R)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxylate
CID 27778867
methyl 2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 17399916
ethyl 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3178042
N-carbamoyl-2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42974431
ethyl 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 42730726
(2R)-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 25409247
3-(3-methoxyphenyl)-4-phenyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole
CID 4832987
1-(3,5-dimethylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 112779825
ethyl 1-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 42972473
ethyl 1-[2-(1-benzyltetrazol-5-yl)sulfanylpropanoyl]piperidine-4-carboxylate
CID 42894798
ethyl 1-[2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylpropanoyl]piperidine-4-carboxylate
CID 43024022

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxylate (CID 42972903) is ethyl 1-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(C)Sc2nnc(-c3cccc(OC)c3)n2-c2ccccc2)CC1.
What is the InChIKey of ethyl 1-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxylate?
The InChIKey is RMNPVCGZUDHHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-4-34-25(32)19-13-15-29(16-14-19)24(31)18(2)35-26-28-27-23(20-9-8-12-22(17-20)33-3)30(26)21-10-6-5-7-11-21/h5-12,17-19H,4,13-16H2,1-3H3.
What are the key properties of ethyl 1-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxylate?
ethyl 1-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxylate has a molecular weight of 494.62 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 42972903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).