1-methylsulfonyl-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

C12H16N4O3S3 — CID 121029041

IUPAC1-methylsulfonyl-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESC#CCSc1nnc(NC(=O)C2CCN(S(C)(=O)=O)CC2)s1
InChIInChI=1S/C12H16N4O3S3/c1-3-8-20-12-15-14-11(21-12)13-10(17)9-4-6-16(7-5-9)22(2,18)19/h1,9H,4-8H2,2H3,(H,13,14,17)
InChIKeyDQDPYCYMCZFFDK-UHFFFAOYSA-N
MW360.49 g/mol
LogP0.87
Rot. Bonds5

About 1-methylsulfonyl-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

1-methylsulfonyl-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (PubChem CID 121029041) has the molecular formula C12H16N4O3S3 and a molecular weight of 360.49 g/mol. Its IUPAC name is 1-methylsulfonyl-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
PubChem CID121029041
Molecular FormulaC12H16N4O3S3
Molecular Weight360.49 g/mol
Exact Mass360.04
IUPAC Name1-methylsulfonyl-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESC#CCSc1nnc(NC(=O)C2CCN(S(C)(=O)=O)CC2)s1
InChIInChI=1S/C12H16N4O3S3/c1-3-8-20-12-15-14-11(21-12)13-10(17)9-4-6-16(7-5-9)22(2,18)19/h1,9H,4-8H2,2H3,(H,13,14,17)
InChIKeyDQDPYCYMCZFFDK-UHFFFAOYSA-N
XLogP0.87
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(2-cyanoethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 121029136
1-methylsulfonyl-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 121029119
ethyl 2-[[5-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 30206765
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
1-methylsulfonyl-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 121029125
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 18141586
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
(3S)-1-(4-methylphenyl)-5-oxo-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7483526

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (CID 121029041) is 1-methylsulfonyl-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is C#CCSc1nnc(NC(=O)C2CCN(S(C)(=O)=O)CC2)s1.
What is the InChIKey of 1-methylsulfonyl-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is DQDPYCYMCZFFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S3/c1-3-8-20-12-15-14-11(21-12)13-10(17)9-4-6-16(7-5-9)22(2,18)19/h1,9H,4-8H2,2H3,(H,13,14,17).
What are the key properties of 1-methylsulfonyl-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
1-methylsulfonyl-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 360.49 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 121029041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).