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

C24H33N5O3S — CID 27778867

IUPACethyl 1-[(2R)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nnc(N3CCCCC3)n2-c2ccccc2)CC1
InChIInChI=1S/C24H33N5O3S/c1-3-32-22(31)19-12-16-27(17-13-19)21(30)18(2)33-24-26-25-23(28-14-8-5-9-15-28)29(24)20-10-6-4-7-11-20/h4,6-7,10-11,18-19H,3,5,8-9,12-17H2,1-2H3/t18-/m1/s1
InChIKeyWZWBCIMCVMLNEC-GOSISDBHSA-N
MW471.63 g/mol
LogP3.54
Rot. Bonds7

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

ethyl 1-[(2R)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxylate (PubChem CID 27778867) has the molecular formula C24H33N5O3S and a molecular weight of 471.63 g/mol. Its IUPAC name is ethyl 1-[(2R)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2R)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxylate
PubChem CID27778867
Molecular FormulaC24H33N5O3S
Molecular Weight471.63 g/mol
Exact Mass471.23
IUPAC Nameethyl 1-[(2R)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nnc(N3CCCCC3)n2-c2ccccc2)CC1
InChIInChI=1S/C24H33N5O3S/c1-3-32-22(31)19-12-16-27(17-13-19)21(30)18(2)33-24-26-25-23(28-14-8-5-9-15-28)29(24)20-10-6-4-7-11-20/h4,6-7,10-11,18-19H,3,5,8-9,12-17H2,1-2H3/t18-/m1/s1
InChIKeyWZWBCIMCVMLNEC-GOSISDBHSA-N
XLogP3.54
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

1-[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide
CID 55540469
ethyl 1-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
CID 42972903
(3R)-3-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 27778936
ethyl 1-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 27763295
2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 24500131
ethyl 1-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 42972473
N-methyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46827042
ethyl 1-[2-(1-benzyltetrazol-5-yl)sulfanylpropanoyl]piperidine-4-carboxylate
CID 42894798
N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24500124
ethyl 1-[2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)propanoyl]piperidine-4-carboxylate
CID 42972638
ethyl 1-[2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylpropanoyl]piperidine-4-carboxylate
CID 43024022
2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 43032230

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2R)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxylate (CID 27778867) is ethyl 1-[(2R)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2R)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2R)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nnc(N3CCCCC3)n2-c2ccccc2)CC1.
What is the InChIKey of ethyl 1-[(2R)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxylate?
The InChIKey is WZWBCIMCVMLNEC-GOSISDBHSA-N. The full InChI is InChI=1S/C24H33N5O3S/c1-3-32-22(31)19-12-16-27(17-13-19)21(30)18(2)33-24-26-25-23(28-14-8-5-9-15-28)29(24)20-10-6-4-7-11-20/h4,6-7,10-11,18-19H,3,5,8-9,12-17H2,1-2H3/t18-/m1/s1.
What are the key properties of ethyl 1-[(2R)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxylate?
ethyl 1-[(2R)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxylate has a molecular weight of 471.63 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2R)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 27778867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).