1-(3-methylbutyl)-2-[[3-(1-methylsulfonylpiperidin-4-yl)-2-oxobenzimidazol-1-yl]methyl]quinazolin-4-one

C27H33N5O4S — CID 91755008

IUPAC1-(3-methylbutyl)-2-[[3-(1-methylsulfonylpiperidin-4-yl)-2-oxobenzimidazol-1-yl]methyl]quinazolin-4-one
SMILESCC(C)CCn1c(Cn2c(=O)n(C3CCN(S(C)(=O)=O)CC3)c3ccccc32)nc(=O)c2ccccc21
InChIInChI=1S/C27H33N5O4S/c1-19(2)12-17-30-22-9-5-4-8-21(22)26(33)28-25(30)18-31-23-10-6-7-11-24(23)32(27(31)34)20-13-15-29(16-14-20)37(3,35)36/h4-11,19-20H,12-18H2,1-3H3
InChIKeyLEVFDGAPMJNOGM-UHFFFAOYSA-N
MW523.66 g/mol
LogP3.20
Rot. Bonds7

About 1-(3-methylbutyl)-2-[[3-(1-methylsulfonylpiperidin-4-yl)-2-oxobenzimidazol-1-yl]methyl]quinazolin-4-one

1-(3-methylbutyl)-2-[[3-(1-methylsulfonylpiperidin-4-yl)-2-oxobenzimidazol-1-yl]methyl]quinazolin-4-one (PubChem CID 91755008) has the molecular formula C27H33N5O4S and a molecular weight of 523.66 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-[[3-(1-methylsulfonylpiperidin-4-yl)-2-oxobenzimidazol-1-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-[[3-(1-methylsulfonylpiperidin-4-yl)-2-oxobenzimidazol-1-yl]methyl]quinazolin-4-one
PubChem CID91755008
Molecular FormulaC27H33N5O4S
Molecular Weight523.66 g/mol
Exact Mass523.23
IUPAC Name1-(3-methylbutyl)-2-[[3-(1-methylsulfonylpiperidin-4-yl)-2-oxobenzimidazol-1-yl]methyl]quinazolin-4-one
SMILESCC(C)CCn1c(Cn2c(=O)n(C3CCN(S(C)(=O)=O)CC3)c3ccccc32)nc(=O)c2ccccc21
InChIInChI=1S/C27H33N5O4S/c1-19(2)12-17-30-22-9-5-4-8-21(22)26(33)28-25(30)18-31-23-10-6-7-11-24(23)32(27(31)34)20-13-15-29(16-14-20)37(3,35)36/h4-11,19-20H,12-18H2,1-3H3
InChIKeyLEVFDGAPMJNOGM-UHFFFAOYSA-N
XLogP3.20
TPSA99.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-[[3-(1-methylsulfonylpiperidin-4-yl)-2-oxobenzimidazol-1-yl]methyl]quinazolin-4-one?
The IUPAC name of 1-(3-methylbutyl)-2-[[3-(1-methylsulfonylpiperidin-4-yl)-2-oxobenzimidazol-1-yl]methyl]quinazolin-4-one (CID 91755008) is 1-(3-methylbutyl)-2-[[3-(1-methylsulfonylpiperidin-4-yl)-2-oxobenzimidazol-1-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 1-(3-methylbutyl)-2-[[3-(1-methylsulfonylpiperidin-4-yl)-2-oxobenzimidazol-1-yl]methyl]quinazolin-4-one?
The canonical SMILES for 1-(3-methylbutyl)-2-[[3-(1-methylsulfonylpiperidin-4-yl)-2-oxobenzimidazol-1-yl]methyl]quinazolin-4-one is CC(C)CCn1c(Cn2c(=O)n(C3CCN(S(C)(=O)=O)CC3)c3ccccc32)nc(=O)c2ccccc21.
What is the InChIKey of 1-(3-methylbutyl)-2-[[3-(1-methylsulfonylpiperidin-4-yl)-2-oxobenzimidazol-1-yl]methyl]quinazolin-4-one?
The InChIKey is LEVFDGAPMJNOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4S/c1-19(2)12-17-30-22-9-5-4-8-21(22)26(33)28-25(30)18-31-23-10-6-7-11-24(23)32(27(31)34)20-13-15-29(16-14-20)37(3,35)36/h4-11,19-20H,12-18H2,1-3H3.
What are the key properties of 1-(3-methylbutyl)-2-[[3-(1-methylsulfonylpiperidin-4-yl)-2-oxobenzimidazol-1-yl]methyl]quinazolin-4-one?
1-(3-methylbutyl)-2-[[3-(1-methylsulfonylpiperidin-4-yl)-2-oxobenzimidazol-1-yl]methyl]quinazolin-4-one has a molecular weight of 523.66 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-[[3-(1-methylsulfonylpiperidin-4-yl)-2-oxobenzimidazol-1-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 91755008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).