3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonylquinazolin-4-one

C21H29N5O4S — CID 4130360

IUPAC3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonylquinazolin-4-one
SMILESCC1CCN(S(=O)(=O)c2ccc3ncn(CC(=O)N4CCN(C)CC4)c(=O)c3c2)CC1
InChIInChI=1S/C21H29N5O4S/c1-16-5-7-26(8-6-16)31(29,30)17-3-4-19-18(13-17)21(28)25(15-22-19)14-20(27)24-11-9-23(2)10-12-24/h3-4,13,15-16H,5-12,14H2,1-2H3
InChIKeyATSWWDWOGYMNEG-UHFFFAOYSA-N
MW447.56 g/mol
LogP0.59
Rot. Bonds4

About 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonylquinazolin-4-one

3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonylquinazolin-4-one (PubChem CID 4130360) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonylquinazolin-4-one.

Molecular Properties

Compound Name3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonylquinazolin-4-one
PubChem CID4130360
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC Name3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonylquinazolin-4-one
SMILESCC1CCN(S(=O)(=O)c2ccc3ncn(CC(=O)N4CCN(C)CC4)c(=O)c3c2)CC1
InChIInChI=1S/C21H29N5O4S/c1-16-5-7-26(8-6-16)31(29,30)17-3-4-19-18(13-17)21(28)25(15-22-19)14-20(27)24-11-9-23(2)10-12-24/h3-4,13,15-16H,5-12,14H2,1-2H3
InChIKeyATSWWDWOGYMNEG-UHFFFAOYSA-N
XLogP0.59
TPSA95.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonylquinazolin-4-one?
The IUPAC name of 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonylquinazolin-4-one (CID 4130360) is 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonylquinazolin-4-one.
What is the SMILES notation for 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonylquinazolin-4-one?
The canonical SMILES for 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonylquinazolin-4-one is CC1CCN(S(=O)(=O)c2ccc3ncn(CC(=O)N4CCN(C)CC4)c(=O)c3c2)CC1.
What is the InChIKey of 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonylquinazolin-4-one?
The InChIKey is ATSWWDWOGYMNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-16-5-7-26(8-6-16)31(29,30)17-3-4-19-18(13-17)21(28)25(15-22-19)14-20(27)24-11-9-23(2)10-12-24/h3-4,13,15-16H,5-12,14H2,1-2H3.
What are the key properties of 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonylquinazolin-4-one?
3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonylquinazolin-4-one has a molecular weight of 447.56 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonylquinazolin-4-one is sourced from PubChem (CID 4130360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).