methyl 1-[2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate

C14H21N5O3S — CID 39076060

IUPACmethyl 1-[2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSc2nnc(N)n2C2CC2)CC1
InChIInChI=1S/C14H21N5O3S/c1-22-12(21)9-4-6-18(7-5-9)11(20)8-23-14-17-16-13(15)19(14)10-2-3-10/h9-10H,2-8H2,1H3,(H2,15,16)
InChIKeyGYRPZQRRKOSVNH-UHFFFAOYSA-N
MW339.42 g/mol
LogP0.70
Rot. Bonds5

About methyl 1-[2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate

methyl 1-[2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 39076060) has the molecular formula C14H21N5O3S and a molecular weight of 339.42 g/mol. Its IUPAC name is methyl 1-[2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate
PubChem CID39076060
Molecular FormulaC14H21N5O3S
Molecular Weight339.42 g/mol
Exact Mass339.14
IUPAC Namemethyl 1-[2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSc2nnc(N)n2C2CC2)CC1
InChIInChI=1S/C14H21N5O3S/c1-22-12(21)9-4-6-18(7-5-9)11(20)8-23-14-17-16-13(15)19(14)10-2-3-10/h9-10H,2-8H2,1H3,(H2,15,16)
InChIKeyGYRPZQRRKOSVNH-UHFFFAOYSA-N
XLogP0.70
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 1-[2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 8722606
methyl 1-[2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 37141041
1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid
CID 62657239
methyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 43249788
methyl 1-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 7870096
ethyl 4-[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate
CID 42160656
methyl 1-[2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 7483627
methyl 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 7246530
methyl 1-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 9407681
methyl 1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 2404072
methyl 1-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 55516956
methyl 1-[2-(4-tert-butylphenyl)sulfanylacetyl]piperidine-4-carboxylate
CID 78764482

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate (CID 39076060) is methyl 1-[2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CSc2nnc(N)n2C2CC2)CC1.
What is the InChIKey of methyl 1-[2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The InChIKey is GYRPZQRRKOSVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3S/c1-22-12(21)9-4-6-18(7-5-9)11(20)8-23-14-17-16-13(15)19(14)10-2-3-10/h9-10H,2-8H2,1H3,(H2,15,16).
What are the key properties of methyl 1-[2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
methyl 1-[2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 339.42 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 39076060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).