N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1,3-benzothiazole-6-carboxamide

C25H30N4O2S — CID 118521936

IUPACN-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1,3-benzothiazole-6-carboxamide
SMILESCC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3ccc4ncsc4c3)c2)CC1
InChIInChI=1S/C25H30N4O2S/c1-25(2,3)28-24(31)18-9-11-29(12-10-18)15-17-5-4-6-20(13-17)27-23(30)19-7-8-21-22(14-19)32-16-26-21/h4-8,13-14,16,18H,9-12,15H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyYBTVHBLUYVGUAH-UHFFFAOYSA-N
MW450.61 g/mol
LogP4.68
Rot. Bonds5

About N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1,3-benzothiazole-6-carboxamide

N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 118521936) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1,3-benzothiazole-6-carboxamide
PubChem CID118521936
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC NameN-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1,3-benzothiazole-6-carboxamide
SMILESCC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3ccc4ncsc4c3)c2)CC1
InChIInChI=1S/C25H30N4O2S/c1-25(2,3)28-24(31)18-9-11-29(12-10-18)15-17-5-4-6-20(13-17)27-23(30)19-7-8-21-22(14-19)32-16-26-21/h4-8,13-14,16,18H,9-12,15H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyYBTVHBLUYVGUAH-UHFFFAOYSA-N
XLogP4.68
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(pyridin-4-yl)-1,3-benzothiazole-6-carboxamide
CID 18109210
2-[1-(3-Methylbenzoyl)piperidin-4-yl]-1,3-benzothiazole
CID 1430023
2-[1-(3-Fluorobenzoyl)piperidin-4-yl]-1,3-benzothiazole
CID 1430047
1-(dimethylsulfamoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25187405
2-((4-Aminobenzoyl)amino)-5-(6-methyl-2-benzothiazolyl)benzenesulfonic acid
CID 231116
N-(3-chlorophenyl)-1,3-benzothiazole-6-carboxamide
CID 712463
N-(4-chlorophenyl)-1,3-benzothiazole-6-carboxamide
CID 712465
N-(3-fluorophenyl)-1,3-benzothiazole-6-carboxamide
CID 712469
2-Methyl-benzothiazole-6-carboxylic acid (4-acetyl-phenyl)-amide
CID 1085966
2-(1,3-benzothiazol-2-yl)-N-tert-butylbenzamide
CID 2078423
N-(2,4-difluorophenyl)-1,3-benzothiazole-6-carboxamide
CID 2092996
N-(4-bromophenyl)-1,3-benzothiazole-6-carboxamide
CID 2093795

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1,3-benzothiazole-6-carboxamide (CID 118521936) is N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1,3-benzothiazole-6-carboxamide is CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3ccc4ncsc4c3)c2)CC1.
What is the InChIKey of N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is YBTVHBLUYVGUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-25(2,3)28-24(31)18-9-11-29(12-10-18)15-17-5-4-6-20(13-17)27-23(30)19-7-8-21-22(14-19)32-16-26-21/h4-8,13-14,16,18H,9-12,15H2,1-3H3,(H,27,30)(H,28,31).
What are the key properties of N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1,3-benzothiazole-6-carboxamide?
N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 450.61 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 118521936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).