7-[(1-methylsulfonylpiperidin-3-yl)amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one

C20H28N4O4S2 — CID 138697081

IUPAC7-[(1-methylsulfonylpiperidin-3-yl)amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESCS(=O)(=O)N1CCCC(Nc2ccc3c(=O)[nH]c(CSC4CCOCC4)nc3c2)C1
InChIInChI=1S/C20H28N4O4S2/c1-30(26,27)24-8-2-3-15(12-24)21-14-4-5-17-18(11-14)22-19(23-20(17)25)13-29-16-6-9-28-10-7-16/h4-5,11,15-16,21H,2-3,6-10,12-13H2,1H3,(H,22,23,25)
InChIKeyXOYFHHPJRRKTHQ-UHFFFAOYSA-N
MW452.60 g/mol
LogP2.17
Rot. Bonds6

About 7-[(1-methylsulfonylpiperidin-3-yl)amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one

7-[(1-methylsulfonylpiperidin-3-yl)amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (PubChem CID 138697081) has the molecular formula C20H28N4O4S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 7-[(1-methylsulfonylpiperidin-3-yl)amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[(1-methylsulfonylpiperidin-3-yl)amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
PubChem CID138697081
Molecular FormulaC20H28N4O4S2
Molecular Weight452.60 g/mol
Exact Mass452.16
IUPAC Name7-[(1-methylsulfonylpiperidin-3-yl)amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESCS(=O)(=O)N1CCCC(Nc2ccc3c(=O)[nH]c(CSC4CCOCC4)nc3c2)C1
InChIInChI=1S/C20H28N4O4S2/c1-30(26,27)24-8-2-3-15(12-24)21-14-4-5-17-18(11-14)22-19(23-20(17)25)13-29-16-6-9-28-10-7-16/h4-5,11,15-16,21H,2-3,6-10,12-13H2,1H3,(H,22,23,25)
InChIKeyXOYFHHPJRRKTHQ-UHFFFAOYSA-N
XLogP2.17
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(1-methylsulfonylpiperidin-3-yl)amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The IUPAC name of 7-[(1-methylsulfonylpiperidin-3-yl)amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (CID 138697081) is 7-[(1-methylsulfonylpiperidin-3-yl)amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 7-[(1-methylsulfonylpiperidin-3-yl)amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The canonical SMILES for 7-[(1-methylsulfonylpiperidin-3-yl)amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is CS(=O)(=O)N1CCCC(Nc2ccc3c(=O)[nH]c(CSC4CCOCC4)nc3c2)C1.
What is the InChIKey of 7-[(1-methylsulfonylpiperidin-3-yl)amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The InChIKey is XOYFHHPJRRKTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S2/c1-30(26,27)24-8-2-3-15(12-24)21-14-4-5-17-18(11-14)22-19(23-20(17)25)13-29-16-6-9-28-10-7-16/h4-5,11,15-16,21H,2-3,6-10,12-13H2,1H3,(H,22,23,25).
What are the key properties of 7-[(1-methylsulfonylpiperidin-3-yl)amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
7-[(1-methylsulfonylpiperidin-3-yl)amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one has a molecular weight of 452.60 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-methylsulfonylpiperidin-3-yl)amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 138697081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).