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

C16H19N5O5S3 — CID 121029125

IUPAC1-methylsulfonyl-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2nnc(SCc3ccc([N+](=O)[O-])cc3)s2)CC1
InChIInChI=1S/C16H19N5O5S3/c1-29(25,26)20-8-6-12(7-9-20)14(22)17-15-18-19-16(28-15)27-10-11-2-4-13(5-3-11)21(23)24/h2-5,12H,6-10H2,1H3,(H,17,18,22)
InChIKeyXREVUZXFGLMDAL-UHFFFAOYSA-N
MW457.56 g/mol
LogP2.35
Rot. Bonds7

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

1-methylsulfonyl-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 121029125) has the molecular formula C16H19N5O5S3 and a molecular weight of 457.56 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
PubChem CID121029125
Molecular FormulaC16H19N5O5S3
Molecular Weight457.56 g/mol
Exact Mass457.05
IUPAC Name1-methylsulfonyl-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2nnc(SCc3ccc([N+](=O)[O-])cc3)s2)CC1
InChIInChI=1S/C16H19N5O5S3/c1-29(25,26)20-8-6-12(7-9-20)14(22)17-15-18-19-16(28-15)27-10-11-2-4-13(5-3-11)21(23)24/h2-5,12H,6-10H2,1H3,(H,17,18,22)
InChIKeyXREVUZXFGLMDAL-UHFFFAOYSA-N
XLogP2.35
TPSA135.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 121029141
1-methylsulfonyl-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 121029041
N-[5-(2-cyanoethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 121029136
2-[methyl(methylsulfonyl)amino]-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 121029665
1-methylsulfonyl-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 121029119
1-(benzenesulfonyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 2541605
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,N'-bis[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine
CID 72735841
5-cyclopropyl-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121030094
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 1-methylsulfonyl-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 121029125) is 1-methylsulfonyl-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)Nc2nnc(SCc3ccc([N+](=O)[O-])cc3)s2)CC1.
What is the InChIKey of 1-methylsulfonyl-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is XREVUZXFGLMDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O5S3/c1-29(25,26)20-8-6-12(7-9-20)14(22)17-15-18-19-16(28-15)27-10-11-2-4-13(5-3-11)21(23)24/h2-5,12H,6-10H2,1H3,(H,17,18,22).
What are the key properties of 1-methylsulfonyl-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
1-methylsulfonyl-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 457.56 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 121029125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).