2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide

C18H22N4O4S2 — CID 135406349

IUPAC2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1
InChIInChI=1S/C18H22N4O4S2/c1-13-11-16(23)21-18(19-13)27-12-17(24)20-14-5-7-15(8-6-14)28(25,26)22-9-3-2-4-10-22/h5-8,11H,2-4,9-10,12H2,1H3,(H,20,24)(H,19,21,23)
InChIKeyQCWYTVYOKKNUGB-UHFFFAOYSA-N
MW422.53 g/mol
LogP1.98
Rot. Bonds6

About 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide

2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 135406349) has the molecular formula C18H22N4O4S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID135406349
Molecular FormulaC18H22N4O4S2
Molecular Weight422.53 g/mol
Exact Mass422.11
IUPAC Name2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1
InChIInChI=1S/C18H22N4O4S2/c1-13-11-16(23)21-18(19-13)27-12-17(24)20-14-5-7-15(8-6-14)28(25,26)22-9-3-2-4-10-22/h5-8,11H,2-4,9-10,12H2,1H3,(H,20,24)(H,19,21,23)
InChIKeyQCWYTVYOKKNUGB-UHFFFAOYSA-N
XLogP1.98
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 135413939
N-{4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)(phenyl)sulfamoyl]phenyl}acetamide
CID 2965080
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 135424357
N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135520961
N-(4-((2-(methylthio)-4,5-dihydro-1H-imidazol-1-yl)sulfonyl)phenyl)acetamide
CID 2148546
1-(5-Methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-(4-morpholin-4-ylsulfonylphenyl)-3-phenylurea
CID 2998252
2-[(5-ethyl-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 3132115
2-(4-Hydroxy-pyrimidin-2-ylsulfanyl)-N-[4-(morpholine-4-sulfonyl)-phenyl]-acetamide
CID 3184608
N-(3-morpholin-4-ylsulfonylphenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 3363635
7-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
CID 8083550
N-(4-{[(2Z)-2-({[4-(acetylamino)phenyl]sulfonyl}imino)-1,3-thiazolidin-3-yl]sulfonyl}phenyl)acetamide
CID 9555291
N-[4-(4-isobutyrylpiperazino)phenyl]-5-keto-3,7-dimethyl-thiazolo[3,2-a]pyrimidine-6-sulfonamide
CID 15990058

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide (CID 135406349) is 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide is Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1.
What is the InChIKey of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is QCWYTVYOKKNUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S2/c1-13-11-16(23)21-18(19-13)27-12-17(24)20-14-5-7-15(8-6-14)28(25,26)22-9-3-2-4-10-22/h5-8,11H,2-4,9-10,12H2,1H3,(H,20,24)(H,19,21,23).
What are the key properties of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 422.53 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 135406349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).