1-methylsulfonyl-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

C15H25N5O3S3 — CID 121029119

IUPAC1-methylsulfonyl-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2nnc(SCCN3CCCC3)s2)CC1
InChIInChI=1S/C15H25N5O3S3/c1-26(22,23)20-8-4-12(5-9-20)13(21)16-14-17-18-15(25-14)24-11-10-19-6-2-3-7-19/h12H,2-11H2,1H3,(H,16,17,21)
InChIKeyADFNUGOFKTUZFT-UHFFFAOYSA-N
MW419.60 g/mol
LogP1.34
Rot. Bonds7

About 1-methylsulfonyl-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

1-methylsulfonyl-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 121029119) has the molecular formula C15H25N5O3S3 and a molecular weight of 419.60 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
PubChem CID121029119
Molecular FormulaC15H25N5O3S3
Molecular Weight419.60 g/mol
Exact Mass419.11
IUPAC Name1-methylsulfonyl-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2nnc(SCCN3CCCC3)s2)CC1
InChIInChI=1S/C15H25N5O3S3/c1-26(22,23)20-8-4-12(5-9-20)13(21)16-14-17-18-15(25-14)24-11-10-19-6-2-3-7-19/h12H,2-11H2,1H3,(H,16,17,21)
InChIKeyADFNUGOFKTUZFT-UHFFFAOYSA-N
XLogP1.34
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.60
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 121029119) is 1-methylsulfonyl-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)Nc2nnc(SCCN3CCCC3)s2)CC1.
What is the InChIKey of 1-methylsulfonyl-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is ADFNUGOFKTUZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O3S3/c1-26(22,23)20-8-4-12(5-9-20)13(21)16-14-17-18-15(25-14)24-11-10-19-6-2-3-7-19/h12H,2-11H2,1H3,(H,16,17,21).
What are the key properties of 1-methylsulfonyl-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
1-methylsulfonyl-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 419.60 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 121029119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).