6-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H33N3O4S — CID 43918207

IUPAC6-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NCc1ccc(CN3CCCC(C)C3)cc1)O2
InChIInChI=1S/C25H33N3O4S/c1-18-6-11-23-22(13-18)28(33(3,30)31)17-24(32-23)25(29)26-14-20-7-9-21(10-8-20)16-27-12-4-5-19(2)15-27/h6-11,13,19,24H,4-5,12,14-17H2,1-3H3,(H,26,29)
InChIKeyARUFUNHYBDVKIY-UHFFFAOYSA-N
MW471.62 g/mol
LogP3.07
Rot. Bonds6

About 6-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43918207) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is 6-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43918207
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name6-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NCc1ccc(CN3CCCC(C)C3)cc1)O2
InChIInChI=1S/C25H33N3O4S/c1-18-6-11-23-22(13-18)28(33(3,30)31)17-24(32-23)25(29)26-14-20-7-9-21(10-8-20)16-27-12-4-5-19(2)15-27/h6-11,13,19,24H,4-5,12,14-17H2,1-3H3,(H,26,29)
InChIKeyARUFUNHYBDVKIY-UHFFFAOYSA-N
XLogP3.07
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-6-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491270
6-methyl-4-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43918213
(2S)-6-methyl-4-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490014
(2S)-6-chloro-4-methylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490016
(2S)-N-[(4-fluorophenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94023950
7-methyl-N-[(4-methylphenyl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098396
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43918245
(2R)-N-benzyl-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081278
7-methyl-4-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133190318
(2R)-6-chloro-N-[(4-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28577537
(2R)-4-(benzenesulfonyl)-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125070879
(2R)-N-[2-(4-chlorophenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064724

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43918207) is 6-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NCc1ccc(CN3CCCC(C)C3)cc1)O2.
What is the InChIKey of 6-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is ARUFUNHYBDVKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-18-6-11-23-22(13-18)28(33(3,30)31)17-24(32-23)25(29)26-14-20-7-9-21(10-8-20)16-27-12-4-5-19(2)15-27/h6-11,13,19,24H,4-5,12,14-17H2,1-3H3,(H,26,29).
What are the key properties of 6-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 471.62 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43918207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).