N-[(4-methylsulfanylphenyl)methyl]-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide

C24H26N4OS — CID 53062037

IUPACN-[(4-methylsulfanylphenyl)methyl]-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide
SMILESCSc1ccc(CNC(=O)C2CCN(c3cc(-c4ccccc4)ncn3)CC2)cc1
InChIInChI=1S/C24H26N4OS/c1-30-21-9-7-18(8-10-21)16-25-24(29)20-11-13-28(14-12-20)23-15-22(26-17-27-23)19-5-3-2-4-6-19/h2-10,15,17,20H,11-14,16H2,1H3,(H,25,29)
InChIKeyGLABBHAFRAPXQT-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.40
Rot. Bonds6

About N-[(4-methylsulfanylphenyl)methyl]-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide

N-[(4-methylsulfanylphenyl)methyl]-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 53062037) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)methyl]-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)methyl]-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID53062037
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC NameN-[(4-methylsulfanylphenyl)methyl]-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide
SMILESCSc1ccc(CNC(=O)C2CCN(c3cc(-c4ccccc4)ncn3)CC2)cc1
InChIInChI=1S/C24H26N4OS/c1-30-21-9-7-18(8-10-21)16-25-24(29)20-11-13-28(14-12-20)23-15-22(26-17-27-23)19-5-3-2-4-6-19/h2-10,15,17,20H,11-14,16H2,1H3,(H,25,29)
InChIKeyGLABBHAFRAPXQT-UHFFFAOYSA-N
XLogP4.40
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-phenylpyrimidin-4-yl)-N-[(4-propan-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 53062051
1-(6-phenylpyrimidin-4-yl)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 90519014
1-(6-phenylpyrimidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 90518966
1-(6-phenylpyrimidin-4-yl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 90518968
1-[6-(3-methylphenyl)pyrimidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 53062124
N-hexyl-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53061994
N-cyclopropyl-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53005520
N-phenyl-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53062015
1-(6-phenylpyrimidin-4-yl)-N-[2-(4-propylpiperazin-1-yl)ethyl]piperidine-4-carboxamide
CID 53062035
1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 90519455
1-[6-(4-fluorophenyl)pyrimidin-4-yl]-N-propylpiperidine-4-carboxamide
CID 53005508
N-benzyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 91892456

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide (CID 53062037) is N-[(4-methylsulfanylphenyl)methyl]-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)methyl]-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[(4-methylsulfanylphenyl)methyl]-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide is CSc1ccc(CNC(=O)C2CCN(c3cc(-c4ccccc4)ncn3)CC2)cc1.
What is the InChIKey of N-[(4-methylsulfanylphenyl)methyl]-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is GLABBHAFRAPXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-30-21-9-7-18(8-10-21)16-25-24(29)20-11-13-28(14-12-20)23-15-22(26-17-27-23)19-5-3-2-4-6-19/h2-10,15,17,20H,11-14,16H2,1H3,(H,25,29).
What are the key properties of N-[(4-methylsulfanylphenyl)methyl]-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide?
N-[(4-methylsulfanylphenyl)methyl]-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 418.57 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanylphenyl)methyl]-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 53062037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).