N-[5-(2-cyanoethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide

C12H17N5O3S3 — CID 121029136

IUPACN-[5-(2-cyanoethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2nnc(SCCC#N)s2)CC1
InChIInChI=1S/C12H17N5O3S3/c1-23(19,20)17-6-3-9(4-7-17)10(18)14-11-15-16-12(22-11)21-8-2-5-13/h9H,2-4,6-8H2,1H3,(H,14,15,18)
InChIKeyVPYKFEQYBGKEQJ-UHFFFAOYSA-N
MW375.50 g/mol
LogP1.15
Rot. Bonds6

About N-[5-(2-cyanoethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide

N-[5-(2-cyanoethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 121029136) has the molecular formula C12H17N5O3S3 and a molecular weight of 375.50 g/mol. Its IUPAC name is N-[5-(2-cyanoethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-(2-cyanoethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID121029136
Molecular FormulaC12H17N5O3S3
Molecular Weight375.50 g/mol
Exact Mass375.05
IUPAC NameN-[5-(2-cyanoethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2nnc(SCCC#N)s2)CC1
InChIInChI=1S/C12H17N5O3S3/c1-23(19,20)17-6-3-9(4-7-17)10(18)14-11-15-16-12(22-11)21-8-2-5-13/h9H,2-4,6-8H2,1H3,(H,14,15,18)
InChIKeyVPYKFEQYBGKEQJ-UHFFFAOYSA-N
XLogP1.15
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-methylsulfonyl-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 121029119
1-methylsulfonyl-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 121029041
ethyl 2-[[5-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 30206765
1-methylsulfonyl-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 121029125
N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 121029138
N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 121029141
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 18141586
N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 43816194
N-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 42667055
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 100690342
1-(4-fluorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 100654438
1-(2,2-dimethylpropanoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 18154817

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-cyanoethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[5-(2-cyanoethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide (CID 121029136) is N-[5-(2-cyanoethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[5-(2-cyanoethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[5-(2-cyanoethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)Nc2nnc(SCCC#N)s2)CC1.
What is the InChIKey of N-[5-(2-cyanoethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is VPYKFEQYBGKEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3S3/c1-23(19,20)17-6-3-9(4-7-17)10(18)14-11-15-16-12(22-11)21-8-2-5-13/h9H,2-4,6-8H2,1H3,(H,14,15,18).
What are the key properties of N-[5-(2-cyanoethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[5-(2-cyanoethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 375.50 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-cyanoethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 121029136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).