N-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylpyrimidin-5-yl)piperidine-4-carboxamide

C21H27N5O2S — CID 53165812

IUPACN-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylpyrimidin-5-yl)piperidine-4-carboxamide
SMILESCSc1ccc(NC(=O)C2CCN(c3cncnc3N3CCOCC3)CC2)cc1
InChIInChI=1S/C21H27N5O2S/c1-29-18-4-2-17(3-5-18)24-21(27)16-6-8-25(9-7-16)19-14-22-15-23-20(19)26-10-12-28-13-11-26/h2-5,14-16H,6-13H2,1H3,(H,24,27)
InChIKeyZDRHZXHQOQZBFC-UHFFFAOYSA-N
MW413.55 g/mol
LogP2.89
Rot. Bonds5

About N-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylpyrimidin-5-yl)piperidine-4-carboxamide

N-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylpyrimidin-5-yl)piperidine-4-carboxamide (PubChem CID 53165812) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is N-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylpyrimidin-5-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylpyrimidin-5-yl)piperidine-4-carboxamide
PubChem CID53165812
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC NameN-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylpyrimidin-5-yl)piperidine-4-carboxamide
SMILESCSc1ccc(NC(=O)C2CCN(c3cncnc3N3CCOCC3)CC2)cc1
InChIInChI=1S/C21H27N5O2S/c1-29-18-4-2-17(3-5-18)24-21(27)16-6-8-25(9-7-16)19-14-22-15-23-20(19)26-10-12-28-13-11-26/h2-5,14-16H,6-13H2,1H3,(H,24,27)
InChIKeyZDRHZXHQOQZBFC-UHFFFAOYSA-N
XLogP2.89
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-fluoro-2-methylphenyl)-1-(4-morpholin-4-ylpyrimidin-5-yl)piperidine-4-carboxamide
CID 53165791
N-[(4-ethylphenyl)methyl]-1-(4-morpholin-4-ylpyrimidin-5-yl)piperidine-4-carboxamide
CID 53165858
morpholin-4-yl-[1-(4-pyrrolidin-1-ylpyrimidin-5-yl)piperidin-4-yl]methanone
CID 53165660
1-(4-morpholin-4-ylpyrimidin-5-yl)-N-[(1R)-1-pyridin-2-ylethyl]piperidine-4-carboxamide
CID 95114164
(4-ethylpiperazin-1-yl)-[1-(4-morpholin-4-ylpyrimidin-5-yl)piperidin-4-yl]methanone
CID 53165758
N-[(2-chlorophenyl)methyl]-1-(4-morpholin-4-ylpyrimidin-5-yl)piperidine-4-carboxamide
CID 53165808
N-[(1R)-1-(4-ethylphenyl)ethyl]-1-(4-morpholin-4-ylpyrimidin-5-yl)piperidine-4-carboxamide
CID 95100787
N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-1-(4-morpholin-4-ylpyrimidin-5-yl)piperidine-4-carboxamide
CID 95100791
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-1-(4-morpholin-4-ylpyrimidin-5-yl)piperidine-4-carboxamide
CID 95100785
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(4-morpholin-4-ylphenyl)piperidine-4-carboxamide
CID 30270407
1-(4-morpholin-4-ylpyrimidin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 53165799
N-cycloheptyl-1-(4-pyrrolidin-1-ylpyrimidin-5-yl)piperidine-4-carboxamide
CID 53165628

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylpyrimidin-5-yl)piperidine-4-carboxamide?
The IUPAC name of N-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylpyrimidin-5-yl)piperidine-4-carboxamide (CID 53165812) is N-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylpyrimidin-5-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylpyrimidin-5-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylpyrimidin-5-yl)piperidine-4-carboxamide is CSc1ccc(NC(=O)C2CCN(c3cncnc3N3CCOCC3)CC2)cc1.
What is the InChIKey of N-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylpyrimidin-5-yl)piperidine-4-carboxamide?
The InChIKey is ZDRHZXHQOQZBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-29-18-4-2-17(3-5-18)24-21(27)16-6-8-25(9-7-16)19-14-22-15-23-20(19)26-10-12-28-13-11-26/h2-5,14-16H,6-13H2,1H3,(H,24,27).
What are the key properties of N-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylpyrimidin-5-yl)piperidine-4-carboxamide?
N-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylpyrimidin-5-yl)piperidine-4-carboxamide has a molecular weight of 413.55 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylpyrimidin-5-yl)piperidine-4-carboxamide is sourced from PubChem (CID 53165812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).