N-(1-benzylpiperidin-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide

C22H26N4OS — CID 78897706

IUPACN-(1-benzylpiperidin-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NC2CCCN(Cc3ccccc3)C2)c(C)n1-c1nccs1
InChIInChI=1S/C22H26N4OS/c1-16-13-20(17(2)26(16)22-23-10-12-28-22)21(27)24-19-9-6-11-25(15-19)14-18-7-4-3-5-8-18/h3-5,7-8,10,12-13,19H,6,9,11,14-15H2,1-2H3,(H,24,27)
InChIKeyBAJDGWBGMVMINI-UHFFFAOYSA-N
MW394.54 g/mol
LogP3.95
Rot. Bonds5

About N-(1-benzylpiperidin-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide

N-(1-benzylpiperidin-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (PubChem CID 78897706) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is N-(1-benzylpiperidin-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
PubChem CID78897706
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC NameN-(1-benzylpiperidin-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NC2CCCN(Cc3ccccc3)C2)c(C)n1-c1nccs1
InChIInChI=1S/C22H26N4OS/c1-16-13-20(17(2)26(16)22-23-10-12-28-22)21(27)24-19-9-6-11-25(15-19)14-18-7-4-3-5-8-18/h3-5,7-8,10,12-13,19H,6,9,11,14-15H2,1-2H3,(H,24,27)
InChIKeyBAJDGWBGMVMINI-UHFFFAOYSA-N
XLogP3.95
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dimethyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78901581
N-(1-benzylpiperidin-3-yl)-2-methylbenzamide
CID 42958722
2,5-dimethyl-N-piperidin-3-yl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide;dihydrochloride
CID 119427645
N-(1-benzylpiperidin-3-yl)-2-hydroxy-5-methylbenzamide
CID 75874280
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78900621
N-(1-benzylpiperidin-3-yl)-2-methylquinoline-3-carboxamide
CID 86981138
1-[[3-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]phenyl]methyl]piperidine-4-carboxamide
CID 78901673
N-(1-benzylpiperidin-3-yl)-2-bromo-5-fluorobenzamide
CID 42958717
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543
1-(1-benzylpiperidin-3-yl)-3-cyclobutylurea
CID 115617829
N-(1-benzylpiperidin-3-yl)-4-fluoro-2-(trifluoromethyl)benzamide
CID 141457665
N-(1-benzylpiperidin-3-yl)-1,3-thiazole-4-carboxamide
CID 63235597

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (CID 78897706) is N-(1-benzylpiperidin-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is Cc1cc(C(=O)NC2CCCN(Cc3ccccc3)C2)c(C)n1-c1nccs1.
What is the InChIKey of N-(1-benzylpiperidin-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The InChIKey is BAJDGWBGMVMINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-16-13-20(17(2)26(16)22-23-10-12-28-22)21(27)24-19-9-6-11-25(15-19)14-18-7-4-3-5-8-18/h3-5,7-8,10,12-13,19H,6,9,11,14-15H2,1-2H3,(H,24,27).
What are the key properties of N-(1-benzylpiperidin-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
N-(1-benzylpiperidin-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide has a molecular weight of 394.54 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 78897706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).