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

C20H26N4O4S2 — CID 135534034

IUPAC2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)n1
InChIInChI=1S/C20H26N4O4S2/c1-2-7-15-13-18(25)23-20(22-15)29-14-19(26)21-16-8-6-9-17(12-16)30(27,28)24-10-4-3-5-11-24/h6,8-9,12-13H,2-5,7,10-11,14H2,1H3,(H,21,26)(H,22,23,25)
InChIKeyJPSZJHMADYWQGS-UHFFFAOYSA-N
MW450.59 g/mol
LogP2.63
Rot. Bonds8

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

2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 135534034) has the molecular formula C20H26N4O4S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID135534034
Molecular FormulaC20H26N4O4S2
Molecular Weight450.59 g/mol
Exact Mass450.14
IUPAC Name2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)n1
InChIInChI=1S/C20H26N4O4S2/c1-2-7-15-13-18(25)23-20(22-15)29-14-19(26)21-16-8-6-9-17(12-16)30(27,28)24-10-4-3-5-11-24/h6,8-9,12-13H,2-5,7,10-11,14H2,1H3,(H,21,26)(H,22,23,25)
InChIKeyJPSZJHMADYWQGS-UHFFFAOYSA-N
XLogP2.63
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide (CID 135534034) is 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide is CCCc1cc(=O)[nH]c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)n1.
What is the InChIKey of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is JPSZJHMADYWQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S2/c1-2-7-15-13-18(25)23-20(22-15)29-14-19(26)21-16-8-6-9-17(12-16)30(27,28)24-10-4-3-5-11-24/h6,8-9,12-13H,2-5,7,10-11,14H2,1H3,(H,21,26)(H,22,23,25).
What are the key properties of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 450.59 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 135534034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).