N-(2,1,3-benzothiadiazol-4-yl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide

C22H20N6OS — CID 90519336

IUPACN-(2,1,3-benzothiadiazol-4-yl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
SMILESO=C(Nc1cccc2nsnc12)C1CCCN(c2cc(-c3ccccc3)ncn2)C1
InChIInChI=1S/C22H20N6OS/c29-22(25-17-9-4-10-18-21(17)27-30-26-18)16-8-5-11-28(13-16)20-12-19(23-14-24-20)15-6-2-1-3-7-15/h1-4,6-7,9-10,12,14,16H,5,8,11,13H2,(H,25,29)
InChIKeyLGEHAJCGLIFAHN-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.00
Rot. Bonds4

About N-(2,1,3-benzothiadiazol-4-yl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide

N-(2,1,3-benzothiadiazol-4-yl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide (PubChem CID 90519336) has the molecular formula C22H20N6OS and a molecular weight of 416.51 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-yl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-yl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
PubChem CID90519336
Molecular FormulaC22H20N6OS
Molecular Weight416.51 g/mol
Exact Mass416.14
IUPAC NameN-(2,1,3-benzothiadiazol-4-yl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
SMILESO=C(Nc1cccc2nsnc12)C1CCCN(c2cc(-c3ccccc3)ncn2)C1
InChIInChI=1S/C22H20N6OS/c29-22(25-17-9-4-10-18-21(17)27-30-26-18)16-8-5-11-28(13-16)20-12-19(23-14-24-20)15-6-2-1-3-7-15/h1-4,6-7,9-10,12,14,16H,5,8,11,13H2,(H,25,29)
InChIKeyLGEHAJCGLIFAHN-UHFFFAOYSA-N
XLogP4.00
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,5-dichlorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519275
N-(2,4-dichlorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519285
N-(4-bromophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519264
N-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519272
N-(5-chloro-2-methoxyphenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519286
N-(2,1,3-benzothiadiazol-4-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 52992999
N-(2,1,3-benzothiadiazol-4-yl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121071371
N-(4-methyl-2-pyridinyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519369
1-(6-phenylpyrimidin-4-yl)-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 90519234
N-(3-chloro-2-methylphenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90519790
N-(3-chloro-4-fluorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519239
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519241

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide (CID 90519336) is N-(2,1,3-benzothiadiazol-4-yl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-yl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-yl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide is O=C(Nc1cccc2nsnc12)C1CCCN(c2cc(-c3ccccc3)ncn2)C1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-yl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide?
The InChIKey is LGEHAJCGLIFAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6OS/c29-22(25-17-9-4-10-18-21(17)27-30-26-18)16-8-5-11-28(13-16)20-12-19(23-14-24-20)15-6-2-1-3-7-15/h1-4,6-7,9-10,12,14,16H,5,8,11,13H2,(H,25,29).
What are the key properties of N-(2,1,3-benzothiadiazol-4-yl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide?
N-(2,1,3-benzothiadiazol-4-yl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide has a molecular weight of 416.51 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-yl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 90519336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).