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

C21H32N4O4S2 — CID 160676411

IUPACmethane;7-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESC.CS(=O)(=O)N1CCC[C@@H](Nc2ccc3c(=O)[nH]c(CSC4CCOCC4)nc3c2)C1
InChIInChI=1S/C20H28N4O4S2.CH4/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);1H4/t15-;/m1./s1
InChIKeyRNOVNZPXQNHGCS-XFULWGLBSA-N
MW468.65 g/mol
LogP2.81
Rot. Bonds6

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

methane;7-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (PubChem CID 160676411) has the molecular formula C21H32N4O4S2 and a molecular weight of 468.65 g/mol. Its IUPAC name is methane;7-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Namemethane;7-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
PubChem CID160676411
Molecular FormulaC21H32N4O4S2
Molecular Weight468.65 g/mol
Exact Mass468.19
IUPAC Namemethane;7-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESC.CS(=O)(=O)N1CCC[C@@H](Nc2ccc3c(=O)[nH]c(CSC4CCOCC4)nc3c2)C1
InChIInChI=1S/C20H28N4O4S2.CH4/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);1H4/t15-;/m1./s1
InChIKeyRNOVNZPXQNHGCS-XFULWGLBSA-N
XLogP2.81
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.65
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methane;7-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The IUPAC name of methane;7-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (CID 160676411) is methane;7-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.
What is the SMILES notation for methane;7-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The canonical SMILES for methane;7-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is C.CS(=O)(=O)N1CCC[C@@H](Nc2ccc3c(=O)[nH]c(CSC4CCOCC4)nc3c2)C1.
What is the InChIKey of methane;7-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The InChIKey is RNOVNZPXQNHGCS-XFULWGLBSA-N. The full InChI is InChI=1S/C20H28N4O4S2.CH4/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);1H4/t15-;/m1./s1.
What are the key properties of methane;7-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
methane;7-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one has a molecular weight of 468.65 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;7-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 160676411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).