N-(4-acetamidophenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide

C20H22N6O2S — CID 3242409

IUPACN-(4-acetamidophenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)C2CCCN(c3nnc(-n4cccc4)s3)C2)cc1
InChIInChI=1S/C20H22N6O2S/c1-14(27)21-16-6-8-17(9-7-16)22-18(28)15-5-4-12-26(13-15)20-24-23-19(29-20)25-10-2-3-11-25/h2-3,6-11,15H,4-5,12-13H2,1H3,(H,21,27)(H,22,28)
InChIKeyMWJVISNKVBDOSG-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.14
Rot. Bonds5

About N-(4-acetamidophenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide

N-(4-acetamidophenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide (PubChem CID 3242409) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
PubChem CID3242409
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC NameN-(4-acetamidophenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)C2CCCN(c3nnc(-n4cccc4)s3)C2)cc1
InChIInChI=1S/C20H22N6O2S/c1-14(27)21-16-6-8-17(9-7-16)22-18(28)15-5-4-12-26(13-15)20-24-23-19(29-20)25-10-2-3-11-25/h2-3,6-11,15H,4-5,12-13H2,1H3,(H,21,27)(H,22,28)
InChIKeyMWJVISNKVBDOSG-UHFFFAOYSA-N
XLogP3.14
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(4-benzylpiperazin-1-yl)propyl]-1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 3244220
N-[4-[(4-methyl-1-piperidinyl)methyl]phenyl]-1-[5-(1-pyrrolyl)-1,3,4-thiadiazol-2-yl]-4-piperidinecarboxamide
CID 5309189
1-Phenyl-4-{1-[5-(1H-pyrrol-1-YL)-1,3,4-thiadiazol-2-YL]piperidine-3-carbonyl}piperazine
CID 5307215
N-(1-benzylpiperidin-4-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 5307552
N-(3-phenylpropyl)-1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 5307781
N-[2-(N-ethylanilino)ethyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 5308042
N-(4-Phenylbutan-2-YL)-1-[5-(1H-pyrrol-1-YL)-1,3,4-thiadiazol-2-YL]piperidine-4-carboxamide
CID 5308297
5-oxo-1-phenyl-N-(5-((pyridin-2-ylmethyl)thio)-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 12006097
1-[5-(2,5-Dimethyl-1H-pyrrol-1-YL)-1,3,4-thiadiazol-2-YL]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 16011566
1-[5-(2,5-dimethyl-1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-[4-(propan-2-yl)phenyl]piperidine-3-carboxamide
CID 16011568
1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(4-ethylphenyl)piperidine-4-carboxamide
CID 16011820
1-[5-(2,5-Dimethyl-1H-pyrrol-1-YL)-1,3,4-thiadiazol-2-YL]-N-(3,5-dimethylphenyl)piperidine-4-carboxamide
CID 16011826

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?
The IUPAC name of N-(4-acetamidophenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide (CID 3242409) is N-(4-acetamidophenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(4-acetamidophenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(4-acetamidophenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide is CC(=O)Nc1ccc(NC(=O)C2CCCN(c3nnc(-n4cccc4)s3)C2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?
The InChIKey is MWJVISNKVBDOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c1-14(27)21-16-6-8-17(9-7-16)22-18(28)15-5-4-12-26(13-15)20-24-23-19(29-20)25-10-2-3-11-25/h2-3,6-11,15H,4-5,12-13H2,1H3,(H,21,27)(H,22,28).
What are the key properties of N-(4-acetamidophenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?
N-(4-acetamidophenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 3242409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).