N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-oxoquinazolin-3-yl)propanamide

C24H28N4O4S — CID 40836426

IUPACN-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-oxoquinazolin-3-yl)propanamide
SMILESC[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=O)CCn2cnc3ccccc3c2=O)cc1
InChIInChI=1S/C24H28N4O4S/c1-17-6-5-7-18(2)28(17)33(31,32)20-12-10-19(11-13-20)26-23(29)14-15-27-16-25-22-9-4-3-8-21(22)24(27)30/h3-4,8-13,16-18H,5-7,14-15H2,1-2H3,(H,26,29)/t17-,18-/m0/s1
InChIKeyMAPGULUJVXKINW-ROUUACIJSA-N
MW468.58 g/mol
LogP3.38
Rot. Bonds6

About N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-oxoquinazolin-3-yl)propanamide

N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-oxoquinazolin-3-yl)propanamide (PubChem CID 40836426) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-oxoquinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-oxoquinazolin-3-yl)propanamide
PubChem CID40836426
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC NameN-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-oxoquinazolin-3-yl)propanamide
SMILESC[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=O)CCn2cnc3ccccc3c2=O)cc1
InChIInChI=1S/C24H28N4O4S/c1-17-6-5-7-18(2)28(17)33(31,32)20-12-10-19(11-13-20)26-23(29)14-15-27-16-25-22-9-4-3-8-21(22)24(27)30/h3-4,8-13,16-18H,5-7,14-15H2,1-2H3,(H,26,29)/t17-,18-/m0/s1
InChIKeyMAPGULUJVXKINW-ROUUACIJSA-N
XLogP3.38
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-oxoquinazolin-3-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 1291315
N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 55471858
N-[4-[3-(4-oxoquinazolin-3-yl)propanoylamino]phenyl]cyclopropanecarboxamide
CID 26059200
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 25486257
2-(4-oxoquinazolin-3-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1259847
N-(3-methylsulfonylphenyl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 33158076
N-(1-methylpyrazol-4-yl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 32606845
N-(3,5-dimethoxyphenyl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 4905328
N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 26712081
N-(2,3-dimethylcyclohexyl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 51280662
N-(4-bromo-3-methylphenyl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 2974265
N-(4-tert-butylphenyl)-4-(4-oxoquinazolin-3-yl)butanamide
CID 34756761

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-oxoquinazolin-3-yl)propanamide?
The IUPAC name of N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-oxoquinazolin-3-yl)propanamide (CID 40836426) is N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-oxoquinazolin-3-yl)propanamide.
What is the SMILES notation for N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-oxoquinazolin-3-yl)propanamide?
The canonical SMILES for N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-oxoquinazolin-3-yl)propanamide is C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=O)CCn2cnc3ccccc3c2=O)cc1.
What is the InChIKey of N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-oxoquinazolin-3-yl)propanamide?
The InChIKey is MAPGULUJVXKINW-ROUUACIJSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-17-6-5-7-18(2)28(17)33(31,32)20-12-10-19(11-13-20)26-23(29)14-15-27-16-25-22-9-4-3-8-21(22)24(27)30/h3-4,8-13,16-18H,5-7,14-15H2,1-2H3,(H,26,29)/t17-,18-/m0/s1.
What are the key properties of N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-oxoquinazolin-3-yl)propanamide?
N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-oxoquinazolin-3-yl)propanamide has a molecular weight of 468.58 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-oxoquinazolin-3-yl)propanamide is sourced from PubChem (CID 40836426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).