N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

C21H28N4O4S2 — CID 135464841

IUPACN-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)n1
InChIInChI=1S/C21H28N4O4S2/c1-3-7-16-13-19(26)24-21(23-16)30-14-20(27)22-17-9-8-15(2)18(12-17)31(28,29)25-10-5-4-6-11-25/h8-9,12-13H,3-7,10-11,14H2,1-2H3,(H,22,27)(H,23,24,26)
InChIKeyRJYPPAAVNFKTQC-UHFFFAOYSA-N
MW464.61 g/mol
LogP2.94
Rot. Bonds8

About N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135464841) has the molecular formula C21H28N4O4S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135464841
Molecular FormulaC21H28N4O4S2
Molecular Weight464.61 g/mol
Exact Mass464.16
IUPAC NameN-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)n1
InChIInChI=1S/C21H28N4O4S2/c1-3-7-16-13-19(26)24-21(23-16)30-14-20(27)22-17-9-8-15(2)18(12-17)31(28,29)25-10-5-4-6-11-25/h8-9,12-13H,3-7,10-11,14H2,1-2H3,(H,22,27)(H,23,24,26)
InChIKeyRJYPPAAVNFKTQC-UHFFFAOYSA-N
XLogP2.94
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 52.94
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-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 135424357
2-[(4-hydroxy-6-methyl-2-pyrimidinyl)thio]-N-[4-(1-piperidinylsulfonyl)phenyl]acetamide
CID 135406349
N-(3-morpholin-4-ylsulfonylphenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 3363635
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 135423638
N-(4-ethylphenyl)-2-({4-hydroxy-6-[(phenylsulfonyl)amino]-2-pyrimidinyl}sulfanyl)acetamide
CID 135455145
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135512255
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 5051349
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 135435281
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 135449795
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide
CID 135482498
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide
CID 135482501
N-(3-morpholin-4-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135474994

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135464841) is N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)n1.
What is the InChIKey of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is RJYPPAAVNFKTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S2/c1-3-7-16-13-19(26)24-21(23-16)30-14-20(27)22-17-9-8-15(2)18(12-17)31(28,29)25-10-5-4-6-11-25/h8-9,12-13H,3-7,10-11,14H2,1-2H3,(H,22,27)(H,23,24,26).
What are the key properties of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 464.61 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135464841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).