(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(4-methylpiperazin-1-yl)methanone

C19H29N3O4S — CID 43924497

IUPAC(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)CC1
InChIInChI=1S/C19H29N3O4S/c1-19(2,3)14-6-7-16-15(12-14)22(27(5,24)25)13-17(26-16)18(23)21-10-8-20(4)9-11-21/h6-7,12,17H,8-11,13H2,1-5H3
InChIKeyDKYGUPYGTAMRNU-UHFFFAOYSA-N
MW395.53 g/mol
LogP1.29
Rot. Bonds2

About (6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(4-methylpiperazin-1-yl)methanone

(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 43924497) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is (6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(4-methylpiperazin-1-yl)methanone
PubChem CID43924497
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Name(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)CC1
InChIInChI=1S/C19H29N3O4S/c1-19(2,3)14-6-7-16-15(12-14)22(27(5,24)25)13-17(26-16)18(23)21-10-8-20(4)9-11-21/h6-7,12,17H,8-11,13H2,1-5H3
InChIKeyDKYGUPYGTAMRNU-UHFFFAOYSA-N
XLogP1.29
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(benzenesulfonyl)piperazin-1-yl]-(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone
CID 43926343
(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(2,3-dihydroindol-1-yl)methanone
CID 43926291
(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 43925973
(2S)-6-tert-butyl-N-[(2R)-3-methylbutan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100569407
(6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-piperidin-1-ylmethanone
CID 43918707
[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 93490178
N-(4-acetamidophenyl)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924277
6-tert-butyl-4-methylsulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924206
6-tert-butyl-N-(3,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43919293
(2S)-6-tert-butyl-N-(2,6-diethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93492024
(2S)-6-tert-butyl-4-methylsulfonyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100505828
[4-(2-fluorophenyl)piperazin-1-yl]-[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 93491723

Frequently Asked Questions

What is the IUPAC name of (6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(4-methylpiperazin-1-yl)methanone (CID 43924497) is (6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)C2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)CC1.
What is the InChIKey of (6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is DKYGUPYGTAMRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-19(2,3)14-6-7-16-15(12-14)22(27(5,24)25)13-17(26-16)18(23)21-10-8-20(4)9-11-21/h6-7,12,17H,8-11,13H2,1-5H3.
What are the key properties of (6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(4-methylpiperazin-1-yl)methanone?
(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 395.53 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 43924497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).