N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

C21H28N4O4S2 — CID 135512255

IUPACN-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)n1
InChIInChI=1S/C21H28N4O4S2/c1-3-7-16-12-19(26)24-21(22-16)30-14-20(27)23-18-13-17(9-8-15(18)2)31(28,29)25-10-5-4-6-11-25/h8-9,12-13H,3-7,10-11,14H2,1-2H3,(H,23,27)(H,22,24,26)
InChIKeyZLVQDPVZULGOBV-UHFFFAOYSA-N
MW464.61 g/mol
LogP2.94
Rot. Bonds8

About N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135512255) has the molecular formula C21H28N4O4S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135512255
Molecular FormulaC21H28N4O4S2
Molecular Weight464.61 g/mol
Exact Mass464.16
IUPAC NameN-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)n1
InChIInChI=1S/C21H28N4O4S2/c1-3-7-16-12-19(26)24-21(22-16)30-14-20(27)23-18-13-17(9-8-15(18)2)31(28,29)25-10-5-4-6-11-25/h8-9,12-13H,3-7,10-11,14H2,1-2H3,(H,23,27)(H,22,24,26)
InChIKeyZLVQDPVZULGOBV-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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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135512255) is N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is CCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)n1.
What is the InChIKey of N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is ZLVQDPVZULGOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S2/c1-3-7-16-12-19(26)24-21(22-16)30-14-20(27)23-18-13-17(9-8-15(18)2)31(28,29)25-10-5-4-6-11-25/h8-9,12-13H,3-7,10-11,14H2,1-2H3,(H,23,27)(H,22,24,26).
What are the key properties of N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(2-methyl-5-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-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135512255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).