N-[3-(2-methylpyrimidin-4-yl)phenyl]-2-thiomorpholin-4-ylpropanamide

C18H22N4OS — CID 122138158

IUPACN-[3-(2-methylpyrimidin-4-yl)phenyl]-2-thiomorpholin-4-ylpropanamide
SMILESCc1nccc(-c2cccc(NC(=O)C(C)N3CCSCC3)c2)n1
InChIInChI=1S/C18H22N4OS/c1-13(22-8-10-24-11-9-22)18(23)21-16-5-3-4-15(12-16)17-6-7-19-14(2)20-17/h3-7,12-13H,8-11H2,1-2H3,(H,21,23)
InChIKeyMHYYGTAUQHANHK-UHFFFAOYSA-N
MW342.47 g/mol
LogP2.83
Rot. Bonds4

About N-[3-(2-methylpyrimidin-4-yl)phenyl]-2-thiomorpholin-4-ylpropanamide

N-[3-(2-methylpyrimidin-4-yl)phenyl]-2-thiomorpholin-4-ylpropanamide (PubChem CID 122138158) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is N-[3-(2-methylpyrimidin-4-yl)phenyl]-2-thiomorpholin-4-ylpropanamide.

Molecular Properties

Compound NameN-[3-(2-methylpyrimidin-4-yl)phenyl]-2-thiomorpholin-4-ylpropanamide
PubChem CID122138158
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC NameN-[3-(2-methylpyrimidin-4-yl)phenyl]-2-thiomorpholin-4-ylpropanamide
SMILESCc1nccc(-c2cccc(NC(=O)C(C)N3CCSCC3)c2)n1
InChIInChI=1S/C18H22N4OS/c1-13(22-8-10-24-11-9-22)18(23)21-16-5-3-4-15(12-16)17-6-7-19-14(2)20-17/h3-7,12-13H,8-11H2,1-2H3,(H,21,23)
InChIKeyMHYYGTAUQHANHK-UHFFFAOYSA-N
XLogP2.83
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,3-oxazol-2-yl)phenyl]-2-thiomorpholin-4-ylpropanamide
CID 75388529
2-methyl-3-(methylamino)-N-[3-(2-methylpyrimidin-4-yl)phenyl]propanamide;hydrochloride
CID 119707145
(2S)-2-amino-3,3-dimethyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]butanamide
CID 119707140
4-acetyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,4-diazepane-1-carboxamide
CID 72874124
2-(2-ethoxyethoxy)-N-[3-(2-methylpyrimidin-4-yl)phenyl]propanamide
CID 47066335
N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-propan-2-yloxybenzamide
CID 39259940
tert-butyl N-[3-(2-methylpyrimidin-4-yl)phenyl]carbamate
CID 101394554
2-[[3-(2-methylpyrimidin-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119180289
4-(methylamino)-N-[3-(2-methylpyrimidin-4-yl)phenyl]butanamide
CID 119707129
N-[(1R,2S)-2-methylcyclohexyl]-N'-[3-(2-methylpyrimidin-4-yl)phenyl]oxamide
CID 94193234
1-ethylsulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-phenylpiperidine-4-carboxamide
CID 112819680
N-[3-(2-methylpyrimidin-4-yl)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119936154

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpyrimidin-4-yl)phenyl]-2-thiomorpholin-4-ylpropanamide?
The IUPAC name of N-[3-(2-methylpyrimidin-4-yl)phenyl]-2-thiomorpholin-4-ylpropanamide (CID 122138158) is N-[3-(2-methylpyrimidin-4-yl)phenyl]-2-thiomorpholin-4-ylpropanamide.
What is the SMILES notation for N-[3-(2-methylpyrimidin-4-yl)phenyl]-2-thiomorpholin-4-ylpropanamide?
The canonical SMILES for N-[3-(2-methylpyrimidin-4-yl)phenyl]-2-thiomorpholin-4-ylpropanamide is Cc1nccc(-c2cccc(NC(=O)C(C)N3CCSCC3)c2)n1.
What is the InChIKey of N-[3-(2-methylpyrimidin-4-yl)phenyl]-2-thiomorpholin-4-ylpropanamide?
The InChIKey is MHYYGTAUQHANHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-13(22-8-10-24-11-9-22)18(23)21-16-5-3-4-15(12-16)17-6-7-19-14(2)20-17/h3-7,12-13H,8-11H2,1-2H3,(H,21,23).
What are the key properties of N-[3-(2-methylpyrimidin-4-yl)phenyl]-2-thiomorpholin-4-ylpropanamide?
N-[3-(2-methylpyrimidin-4-yl)phenyl]-2-thiomorpholin-4-ylpropanamide has a molecular weight of 342.47 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpyrimidin-4-yl)phenyl]-2-thiomorpholin-4-ylpropanamide is sourced from PubChem (CID 122138158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).