N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide

C18H21N7O2S2 — CID 52993054

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
SMILESCCSc1nnc(NC(=O)C2CCCN(Cc3nc(-c4ccncc4)no3)C2)s1
InChIInChI=1S/C18H21N7O2S2/c1-2-28-18-23-22-17(29-18)21-16(26)13-4-3-9-25(10-13)11-14-20-15(24-27-14)12-5-7-19-8-6-12/h5-8,13H,2-4,9-11H2,1H3,(H,21,22,26)
InChIKeyPJXQPJQAEJJHTN-UHFFFAOYSA-N
MW431.55 g/mol
LogP2.95
Rot. Bonds7

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide (PubChem CID 52993054) has the molecular formula C18H21N7O2S2 and a molecular weight of 431.55 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
PubChem CID52993054
Molecular FormulaC18H21N7O2S2
Molecular Weight431.55 g/mol
Exact Mass431.12
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
SMILESCCSc1nnc(NC(=O)C2CCCN(Cc3nc(-c4ccncc4)no3)C2)s1
InChIInChI=1S/C18H21N7O2S2/c1-2-28-18-23-22-17(29-18)21-16(26)13-4-3-9-25(10-13)11-14-20-15(24-27-14)12-5-7-19-8-6-12/h5-8,13H,2-4,9-11H2,1H3,(H,21,22,26)
InChIKeyPJXQPJQAEJJHTN-UHFFFAOYSA-N
XLogP2.95
TPSA109.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 52993057
N-(2-ethylsulfanylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930614
N-phenyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43929041
N-(3,4-difluorophenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930473
N-(5-chloro-2-methylphenyl)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43933294
N-(2,6-diethylphenyl)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930862
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 43931962
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 43932809
N-(3-acetamidophenyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934264
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide
CID 43931688
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-phenylpiperidine-3-carboxamide
CID 43933224
N-(3-bromophenyl)-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43932815

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide (CID 52993054) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide is CCSc1nnc(NC(=O)C2CCCN(Cc3nc(-c4ccncc4)no3)C2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide?
The InChIKey is PJXQPJQAEJJHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2S2/c1-2-28-18-23-22-17(29-18)21-16(26)13-4-3-9-25(10-13)11-14-20-15(24-27-14)12-5-7-19-8-6-12/h5-8,13H,2-4,9-11H2,1H3,(H,21,22,26).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide has a molecular weight of 431.55 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 52993054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).