2-(oxan-4-ylsulfanylmethyl)-7-(piperidin-4-ylmethoxy)-3H-quinazolin-4-one

C20H27N3O3S — CID 170749553

IUPAC2-(oxan-4-ylsulfanylmethyl)-7-(piperidin-4-ylmethoxy)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCOCC2)nc2cc(OCC3CCNCC3)ccc12
InChIInChI=1S/C20H27N3O3S/c24-20-17-2-1-15(26-12-14-3-7-21-8-4-14)11-18(17)22-19(23-20)13-27-16-5-9-25-10-6-16/h1-2,11,14,16,21H,3-10,12-13H2,(H,22,23,24)
InChIKeyMXEVVRQROIVYRQ-UHFFFAOYSA-N
MW389.52 g/mol
LogP2.71
Rot. Bonds6

About 2-(oxan-4-ylsulfanylmethyl)-7-(piperidin-4-ylmethoxy)-3H-quinazolin-4-one

2-(oxan-4-ylsulfanylmethyl)-7-(piperidin-4-ylmethoxy)-3H-quinazolin-4-one (PubChem CID 170749553) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-(oxan-4-ylsulfanylmethyl)-7-(piperidin-4-ylmethoxy)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(oxan-4-ylsulfanylmethyl)-7-(piperidin-4-ylmethoxy)-3H-quinazolin-4-one
PubChem CID170749553
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name2-(oxan-4-ylsulfanylmethyl)-7-(piperidin-4-ylmethoxy)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCOCC2)nc2cc(OCC3CCNCC3)ccc12
InChIInChI=1S/C20H27N3O3S/c24-20-17-2-1-15(26-12-14-3-7-21-8-4-14)11-18(17)22-19(23-20)13-27-16-5-9-25-10-6-16/h1-2,11,14,16,21H,3-10,12-13H2,(H,22,23,24)
InChIKeyMXEVVRQROIVYRQ-UHFFFAOYSA-N
XLogP2.71
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-(cyclopropylmethoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696904
7-amino-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696770
7-(dimethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696777
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
CID 170749259
7-(cyclopentylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride
CID 138697136
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
CID 138696955
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
CID 138697261
7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;ethane
CID 170749282
5-fluoro-7-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696698
7-[[1-[2-[4-(4-aminophenoxy)piperidin-1-yl]ethyl]piperidin-4-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 170749301
7-(2-bromoethoxy)-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 170749413
4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde
CID 170748980

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylsulfanylmethyl)-7-(piperidin-4-ylmethoxy)-3H-quinazolin-4-one?
The IUPAC name of 2-(oxan-4-ylsulfanylmethyl)-7-(piperidin-4-ylmethoxy)-3H-quinazolin-4-one (CID 170749553) is 2-(oxan-4-ylsulfanylmethyl)-7-(piperidin-4-ylmethoxy)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(oxan-4-ylsulfanylmethyl)-7-(piperidin-4-ylmethoxy)-3H-quinazolin-4-one?
The canonical SMILES for 2-(oxan-4-ylsulfanylmethyl)-7-(piperidin-4-ylmethoxy)-3H-quinazolin-4-one is O=c1[nH]c(CSC2CCOCC2)nc2cc(OCC3CCNCC3)ccc12.
What is the InChIKey of 2-(oxan-4-ylsulfanylmethyl)-7-(piperidin-4-ylmethoxy)-3H-quinazolin-4-one?
The InChIKey is MXEVVRQROIVYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c24-20-17-2-1-15(26-12-14-3-7-21-8-4-14)11-18(17)22-19(23-20)13-27-16-5-9-25-10-6-16/h1-2,11,14,16,21H,3-10,12-13H2,(H,22,23,24).
What are the key properties of 2-(oxan-4-ylsulfanylmethyl)-7-(piperidin-4-ylmethoxy)-3H-quinazolin-4-one?
2-(oxan-4-ylsulfanylmethyl)-7-(piperidin-4-ylmethoxy)-3H-quinazolin-4-one has a molecular weight of 389.52 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylsulfanylmethyl)-7-(piperidin-4-ylmethoxy)-3H-quinazolin-4-one is sourced from PubChem (CID 170749553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).