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

C16H18F2N4O3S3 — CID 121029141

IUPACN-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2nnc(SCc3ccc(F)c(F)c3)s2)CC1
InChIInChI=1S/C16H18F2N4O3S3/c1-28(24,25)22-6-4-11(5-7-22)14(23)19-15-20-21-16(27-15)26-9-10-2-3-12(17)13(18)8-10/h2-3,8,11H,4-7,9H2,1H3,(H,19,20,23)
InChIKeyUBCGVFSEEBIQDL-UHFFFAOYSA-N
MW448.54 g/mol
LogP2.72
Rot. Bonds6

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

N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 121029141) has the molecular formula C16H18F2N4O3S3 and a molecular weight of 448.54 g/mol. Its IUPAC name is N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID121029141
Molecular FormulaC16H18F2N4O3S3
Molecular Weight448.54 g/mol
Exact Mass448.05
IUPAC NameN-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2nnc(SCc3ccc(F)c(F)c3)s2)CC1
InChIInChI=1S/C16H18F2N4O3S3/c1-28(24,25)22-6-4-11(5-7-22)14(23)19-15-20-21-16(27-15)26-9-10-2-3-12(17)13(18)8-10/h2-3,8,11H,4-7,9H2,1H3,(H,19,20,23)
InChIKeyUBCGVFSEEBIQDL-UHFFFAOYSA-N
XLogP2.72
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.72
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'}

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Related Compounds

1-methylsulfonyl-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 121029125
1-methylsulfonyl-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 121029041
1-(benzenesulfonyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 2541605
1-methylsulfonyl-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 121029119
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 100690342
ethyl 2-[[5-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 30206765
N-[5-(2-cyanoethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 121029136
methyl 2-[[5-[[1-[(4-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100600185
N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 121029138
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 8800522
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 100685419
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 18141586

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide (CID 121029141) is N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)Nc2nnc(SCc3ccc(F)c(F)c3)s2)CC1.
What is the InChIKey of N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is UBCGVFSEEBIQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O3S3/c1-28(24,25)22-6-4-11(5-7-22)14(23)19-15-20-21-16(27-15)26-9-10-2-3-12(17)13(18)8-10/h2-3,8,11H,4-7,9H2,1H3,(H,19,20,23).
What are the key properties of N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 121029141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).