methyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylcarbamoyl]piperidine-1-carboxylate

C13H20N4O3S2 — CID 91778665

IUPACmethyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylcarbamoyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCCC1C(=O)NCCSc1nnc(C)s1
InChIInChI=1S/C13H20N4O3S2/c1-9-15-16-12(22-9)21-8-6-14-11(18)10-5-3-4-7-17(10)13(19)20-2/h10H,3-8H2,1-2H3,(H,14,18)
InChIKeyFQEXZKXFHFMPCN-UHFFFAOYSA-N
MW344.46 g/mol
LogP1.68
Rot. Bonds5

About methyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylcarbamoyl]piperidine-1-carboxylate

methyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylcarbamoyl]piperidine-1-carboxylate (PubChem CID 91778665) has the molecular formula C13H20N4O3S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is methyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylcarbamoyl]piperidine-1-carboxylate
PubChem CID91778665
Molecular FormulaC13H20N4O3S2
Molecular Weight344.46 g/mol
Exact Mass344.10
IUPAC Namemethyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylcarbamoyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCCC1C(=O)NCCSc1nnc(C)s1
InChIInChI=1S/C13H20N4O3S2/c1-9-15-16-12(22-9)21-8-6-14-11(18)10-5-3-4-7-17(10)13(19)20-2/h10H,3-8H2,1-2H3,(H,14,18)
InChIKeyFQEXZKXFHFMPCN-UHFFFAOYSA-N
XLogP1.68
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of methyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylcarbamoyl]piperidine-1-carboxylate (CID 91778665) is methyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylcarbamoyl]piperidine-1-carboxylate is COC(=O)N1CCCCC1C(=O)NCCSc1nnc(C)s1.
What is the InChIKey of methyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is FQEXZKXFHFMPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S2/c1-9-15-16-12(22-9)21-8-6-14-11(18)10-5-3-4-7-17(10)13(19)20-2/h10H,3-8H2,1-2H3,(H,14,18).
What are the key properties of methyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylcarbamoyl]piperidine-1-carboxylate?
methyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 344.46 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 91778665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).