1-[1-(4-tert-butylphenyl)sulfinylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one

C24H30N2O3S — CID 68901131

IUPAC1-[1-(4-tert-butylphenyl)sulfinylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
SMILESCc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C24H30N2O3S/c1-17-5-10-22-18(15-17)16-29-23(27)26(22)20-11-13-25(14-12-20)30(28)21-8-6-19(7-9-21)24(2,3)4/h5-10,15,20H,11-14,16H2,1-4H3
InChIKeyWVSOCOQCHVEXTP-UHFFFAOYSA-N
MW426.58 g/mol
LogP4.94
Rot. Bonds3

About 1-[1-(4-tert-butylphenyl)sulfinylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one

1-[1-(4-tert-butylphenyl)sulfinylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one (PubChem CID 68901131) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is 1-[1-(4-tert-butylphenyl)sulfinylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(4-tert-butylphenyl)sulfinylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
PubChem CID68901131
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Name1-[1-(4-tert-butylphenyl)sulfinylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
SMILESCc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C24H30N2O3S/c1-17-5-10-22-18(15-17)16-29-23(27)26(22)20-11-13-25(14-12-20)30(28)21-8-6-19(7-9-21)24(2,3)4/h5-10,15,20H,11-14,16H2,1-4H3
InChIKeyWVSOCOQCHVEXTP-UHFFFAOYSA-N
XLogP4.94
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-tert-butylphenyl)sulfinylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(4-tert-butylphenyl)sulfinylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one (CID 68901131) is 1-[1-(4-tert-butylphenyl)sulfinylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(4-tert-butylphenyl)sulfinylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(4-tert-butylphenyl)sulfinylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one is Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 1-[1-(4-tert-butylphenyl)sulfinylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one?
The InChIKey is WVSOCOQCHVEXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-17-5-10-22-18(15-17)16-29-23(27)26(22)20-11-13-25(14-12-20)30(28)21-8-6-19(7-9-21)24(2,3)4/h5-10,15,20H,11-14,16H2,1-4H3.
What are the key properties of 1-[1-(4-tert-butylphenyl)sulfinylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one?
1-[1-(4-tert-butylphenyl)sulfinylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one has a molecular weight of 426.58 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-tert-butylphenyl)sulfinylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 68901131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).