N-(3-chloro-4-methylphenyl)-2-(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylacetamide

C17H19ClN4OS2 — CID 71802605

IUPACN-(3-chloro-4-methylphenyl)-2-(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2cc(N3CCSCC3)ncn2)cc1Cl
InChIInChI=1S/C17H19ClN4OS2/c1-12-2-3-13(8-14(12)18)21-16(23)10-25-17-9-15(19-11-20-17)22-4-6-24-7-5-22/h2-3,8-9,11H,4-7,10H2,1H3,(H,21,23)
InChIKeyHCRUPMFCSFHWQA-UHFFFAOYSA-N
MW394.95 g/mol
LogP3.72
Rot. Bonds5

About N-(3-chloro-4-methylphenyl)-2-(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylacetamide

N-(3-chloro-4-methylphenyl)-2-(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylacetamide (PubChem CID 71802605) has the molecular formula C17H19ClN4OS2 and a molecular weight of 394.95 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylacetamide
PubChem CID71802605
Molecular FormulaC17H19ClN4OS2
Molecular Weight394.95 g/mol
Exact Mass394.07
IUPAC NameN-(3-chloro-4-methylphenyl)-2-(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2cc(N3CCSCC3)ncn2)cc1Cl
InChIInChI=1S/C17H19ClN4OS2/c1-12-2-3-13(8-14(12)18)21-16(23)10-25-17-9-15(19-11-20-17)22-4-6-24-7-5-22/h2-3,8-9,11H,4-7,10H2,1H3,(H,21,23)
InChIKeyHCRUPMFCSFHWQA-UHFFFAOYSA-N
XLogP3.72
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.95
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 53136680
N-(3-chloro-4-methoxyphenyl)-2-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 50841248
1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide
CID 50845298
N-(4-fluorophenyl)-2-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 53136600
N-(3-chloro-4-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 808918
N-(3,4-dimethylphenyl)-2-[6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 95093333
N-(4-methylphenyl)-2-[6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 92899128
N-(3-chloro-4-fluorophenyl)-2-[6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 95093369
2-[(6-amino-3-pyridinyl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 43301918
N-(3-chloro-4-methylphenyl)-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921239
N-(3,4-dimethoxyphenyl)-2-[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 95093249
4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82897547

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylacetamide (CID 71802605) is N-(3-chloro-4-methylphenyl)-2-(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylacetamide is Cc1ccc(NC(=O)CSc2cc(N3CCSCC3)ncn2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylacetamide?
The InChIKey is HCRUPMFCSFHWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4OS2/c1-12-2-3-13(8-14(12)18)21-16(23)10-25-17-9-15(19-11-20-17)22-4-6-24-7-5-22/h2-3,8-9,11H,4-7,10H2,1H3,(H,21,23).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylacetamide?
N-(3-chloro-4-methylphenyl)-2-(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylacetamide has a molecular weight of 394.95 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 71802605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).