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

C20H23N5OS — CID 20926428

IUPACN-(3,4-dimethylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CCCN(c3nnc(-n4cccc4)s3)C2)cc1C
InChIInChI=1S/C20H23N5OS/c1-14-7-8-17(12-15(14)2)21-18(26)16-6-5-11-25(13-16)20-23-22-19(27-20)24-9-3-4-10-24/h3-4,7-10,12,16H,5-6,11,13H2,1-2H3,(H,21,26)
InChIKeyOZCFDCFEKRJVRN-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.80
Rot. Bonds4

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

N-(3,4-dimethylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide (PubChem CID 20926428) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
PubChem CID20926428
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC NameN-(3,4-dimethylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CCCN(c3nnc(-n4cccc4)s3)C2)cc1C
InChIInChI=1S/C20H23N5OS/c1-14-7-8-17(12-15(14)2)21-18(26)16-6-5-11-25(13-16)20-23-22-19(27-20)24-9-3-4-10-24/h3-4,7-10,12,16H,5-6,11,13H2,1-2H3,(H,21,26)
InChIKeyOZCFDCFEKRJVRN-UHFFFAOYSA-N
XLogP3.80
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 20926345
N-(4-methoxyphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 20926402
N-(5-chloro-2-methylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 20926466
N-(3-ethylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 20889425
N-(2-ethyl-6-methylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 20926438
(3S)-N-(4-methylcyclohexyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 92701562
(3R)-N-(4-methylcyclohexyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 92701561
(3R)-N-(4-chlorophenyl)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 92720740
(3S)-N-(3,4-dimethylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
CID 95115303
N-(3-propan-2-yloxypropyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 20889432
1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 20889548
N-[(2-chlorophenyl)methyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 20889395

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide (CID 20926428) is N-(3,4-dimethylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide is Cc1ccc(NC(=O)C2CCCN(c3nnc(-n4cccc4)s3)C2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?
The InChIKey is OZCFDCFEKRJVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-14-7-8-17(12-15(14)2)21-18(26)16-6-5-11-25(13-16)20-23-22-19(27-20)24-9-3-4-10-24/h3-4,7-10,12,16H,5-6,11,13H2,1-2H3,(H,21,26).
What are the key properties of N-(3,4-dimethylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?
N-(3,4-dimethylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 381.51 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 20926428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).