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

C24H31N3O4S — CID 43918213

IUPAC6-methyl-4-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NCc1cccc(CN3CCCCC3)c1)O2
InChIInChI=1S/C24H31N3O4S/c1-18-9-10-22-21(13-18)27(32(2,29)30)17-23(31-22)24(28)25-15-19-7-6-8-20(14-19)16-26-11-4-3-5-12-26/h6-10,13-14,23H,3-5,11-12,15-17H2,1-2H3,(H,25,28)
InChIKeyYOYRTLXOHZCHOW-UHFFFAOYSA-N
MW457.60 g/mol
LogP2.82
Rot. Bonds6

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

6-methyl-4-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43918213) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is 6-methyl-4-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-methyl-4-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43918213
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name6-methyl-4-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NCc1cccc(CN3CCCCC3)c1)O2
InChIInChI=1S/C24H31N3O4S/c1-18-9-10-22-21(13-18)27(32(2,29)30)17-23(31-22)24(28)25-15-19-7-6-8-20(14-19)16-26-11-4-3-5-12-26/h6-10,13-14,23H,3-5,11-12,15-17H2,1-2H3,(H,25,28)
InChIKeyYOYRTLXOHZCHOW-UHFFFAOYSA-N
XLogP2.82
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-6-methyl-4-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490014
7-methyl-4-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133190318
7-methyl-4-(4-methylphenyl)sulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133190324
6-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43918207
(2R)-6-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491270
(2S)-6-chloro-4-methylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490016
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43918245
N-[(3-ethoxyphenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46775705
(2S)-N-[(4-fluorophenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94023950
4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133189243
(2R)-N-benzyl-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081278
(2R)-6-chloro-4-methylsulfonyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125072478

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-methyl-4-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43918213) is 6-methyl-4-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-methyl-4-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-methyl-4-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NCc1cccc(CN3CCCCC3)c1)O2.
What is the InChIKey of 6-methyl-4-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is YOYRTLXOHZCHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-18-9-10-22-21(13-18)27(32(2,29)30)17-23(31-22)24(28)25-15-19-7-6-8-20(14-19)16-26-11-4-3-5-12-26/h6-10,13-14,23H,3-5,11-12,15-17H2,1-2H3,(H,25,28).
What are the key properties of 6-methyl-4-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-methyl-4-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43918213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).