7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;ethane

C24H34FN3O4S — CID 170749282

IUPAC7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;ethane
SMILESCC.CC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(CSC4CCOCC4)nc3c2)CC1
InChIInChI=1S/C22H28FN3O4S.C2H6/c1-14(27)26-6-2-15(3-7-26)12-30-16-10-18(23)21-19(11-16)24-20(25-22(21)28)13-31-17-4-8-29-9-5-17;1-2/h10-11,15,17H,2-9,12-13H2,1H3,(H,24,25,28);1-2H3
InChIKeyKSQCCSSYYUPLOU-UHFFFAOYSA-N
MW479.62 g/mol
LogP4.14
Rot. Bonds6

About 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;ethane

7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;ethane (PubChem CID 170749282) has the molecular formula C24H34FN3O4S and a molecular weight of 479.62 g/mol. Its IUPAC name is 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;ethane.

Molecular Properties

Compound Name7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;ethane
PubChem CID170749282
Molecular FormulaC24H34FN3O4S
Molecular Weight479.62 g/mol
Exact Mass479.23
IUPAC Name7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;ethane
SMILESCC.CC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(CSC4CCOCC4)nc3c2)CC1
InChIInChI=1S/C22H28FN3O4S.C2H6/c1-14(27)26-6-2-15(3-7-26)12-30-16-10-18(23)21-19(11-16)24-20(25-22(21)28)13-31-17-4-8-29-9-5-17;1-2/h10-11,15,17H,2-9,12-13H2,1H3,(H,24,25,28);1-2H3
InChIKeyKSQCCSSYYUPLOU-UHFFFAOYSA-N
XLogP4.14
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;ethane with MolForge

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Launch Full Analysis

Related Compounds

7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[(1-methylpiperidin-4-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 170749178
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
CID 138697261
2-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]acetic acid
CID 170749749
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
CID 170749259
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
CID 138696955
5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696589
7-(2-bromoethoxy)-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 170749413
7-[[1-(2,2-difluoroethyl)piperidin-3-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696584
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
ethane;4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde
CID 170748979
5-fluoro-7-(2-methylpropoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696861
N-[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]cyclohexyl]acetamide
CID 138696756

Frequently Asked Questions

What is the IUPAC name of 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;ethane?
The IUPAC name of 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;ethane (CID 170749282) is 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;ethane.
What is the SMILES notation for 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;ethane?
The canonical SMILES for 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;ethane is CC.CC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(CSC4CCOCC4)nc3c2)CC1.
What is the InChIKey of 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;ethane?
The InChIKey is KSQCCSSYYUPLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4S.C2H6/c1-14(27)26-6-2-15(3-7-26)12-30-16-10-18(23)21-19(11-16)24-20(25-22(21)28)13-31-17-4-8-29-9-5-17;1-2/h10-11,15,17H,2-9,12-13H2,1H3,(H,24,25,28);1-2H3.
What are the key properties of 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;ethane?
7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;ethane has a molecular weight of 479.62 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;ethane is sourced from PubChem (CID 170749282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).