1-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonylquinazolin-2-one

C22H30N4O4S — CID 124770684

IUPAC1-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonylquinazolin-2-one
SMILESC[C@H]1CCCN(C(=O)Cn2c(=O)ncc3cc(S(=O)(=O)N4CCCC[C@H]4C)ccc32)C1
InChIInChI=1S/C22H30N4O4S/c1-16-6-5-10-24(14-16)21(27)15-25-20-9-8-19(12-18(20)13-23-22(25)28)31(29,30)26-11-4-3-7-17(26)2/h8-9,12-13,16-17H,3-7,10-11,14-15H2,1-2H3/t16-,17+/m0/s1
InChIKeyIXOGKIYOAMPHTD-DLBZAZTESA-N
MW446.57 g/mol
LogP2.22
Rot. Bonds4

About 1-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonylquinazolin-2-one

1-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonylquinazolin-2-one (PubChem CID 124770684) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is 1-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonylquinazolin-2-one.

Molecular Properties

Compound Name1-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonylquinazolin-2-one
PubChem CID124770684
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name1-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonylquinazolin-2-one
SMILESC[C@H]1CCCN(C(=O)Cn2c(=O)ncc3cc(S(=O)(=O)N4CCCC[C@H]4C)ccc32)C1
InChIInChI=1S/C22H30N4O4S/c1-16-6-5-10-24(14-16)21(27)15-25-20-9-8-19(12-18(20)13-23-22(25)28)31(29,30)26-11-4-3-7-17(26)2/h8-9,12-13,16-17H,3-7,10-11,14-15H2,1-2H3/t16-,17+/m0/s1
InChIKeyIXOGKIYOAMPHTD-DLBZAZTESA-N
XLogP2.22
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonylquinazolin-2-one with MolForge

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Related Compounds

ethyl (3R)-1-[2-[6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxoquinazolin-1-yl]acetyl]piperidine-3-carboxylate
CID 124770874
N-(2-methoxyethyl)-2-[6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-2-oxoquinazolin-1-yl]acetamide
CID 95561752
N-(4-ethylphenyl)-2-[6-(2-methylpiperidin-1-yl)sulfonyl-2-oxoquinazolin-1-yl]acetamide
CID 53490927
N-[(2-chlorophenyl)methyl]-2-[6-(2-methylpiperidin-1-yl)sulfonyl-2-oxoquinazolin-1-yl]acetamide
CID 53490923
N-[2-(cyclohexen-1-yl)ethyl]-2-[6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-2-oxoquinazolin-1-yl]acetamide
CID 95561762
6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-benzothiazol-2-one
CID 97044319
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 11918171
2-[6-(2-methylpiperidin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 3590658
1-methyl-6-(2-methylpiperidin-1-yl)sulfonyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-2,4-dione
CID 50831845
2-methyl-1-naphthalen-2-ylsulfonylpiperidine
CID 3745150
6-(2-methylpiperidin-1-yl)sulfonyl-3-(3-morpholin-4-yl-3-oxopropyl)-1,3-benzothiazol-2-one
CID 53081101
methyl 2-[6-(2-methylpiperidin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53051836

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonylquinazolin-2-one?
The IUPAC name of 1-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonylquinazolin-2-one (CID 124770684) is 1-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonylquinazolin-2-one.
What is the SMILES notation for 1-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonylquinazolin-2-one?
The canonical SMILES for 1-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonylquinazolin-2-one is C[C@H]1CCCN(C(=O)Cn2c(=O)ncc3cc(S(=O)(=O)N4CCCC[C@H]4C)ccc32)C1.
What is the InChIKey of 1-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonylquinazolin-2-one?
The InChIKey is IXOGKIYOAMPHTD-DLBZAZTESA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-16-6-5-10-24(14-16)21(27)15-25-20-9-8-19(12-18(20)13-23-22(25)28)31(29,30)26-11-4-3-7-17(26)2/h8-9,12-13,16-17H,3-7,10-11,14-15H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of 1-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonylquinazolin-2-one?
1-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonylquinazolin-2-one has a molecular weight of 446.57 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonylquinazolin-2-one is sourced from PubChem (CID 124770684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).