N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

C21H23N3O3S — CID 49008666

IUPACN-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCc1c(CN2CCSCC2)cccc1NC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H23N3O3S/c1-14-16(12-24-7-9-28-10-8-24)3-2-4-17(14)23-21(26)15-5-6-19-18(11-15)22-20(25)13-27-19/h2-6,11H,7-10,12-13H2,1H3,(H,22,25)(H,23,26)
InChIKeyYILSRLWTIMMQRM-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.13
Rot. Bonds4

About N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 49008666) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
PubChem CID49008666
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCc1c(CN2CCSCC2)cccc1NC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H23N3O3S/c1-14-16(12-24-7-9-28-10-8-24)3-2-4-17(14)23-21(26)15-5-6-19-18(11-15)22-20(25)13-27-19/h2-6,11H,7-10,12-13H2,1H3,(H,22,25)(H,23,26)
InChIKeyYILSRLWTIMMQRM-UHFFFAOYSA-N
XLogP3.13
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]benzamide
CID 49008896
N-[2-(dimethylamino)phenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 86929686
N-(2-ethyl-6-methylphenyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 17417944
N-(2-bromophenyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110763814
3-oxo-N-phenyl-4H-1,4-benzoxazine-6-carboxamide
CID 17429970
4-cyano-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 122145471
6-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 86903543
N-(4-acetamidophenyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53023831
2-amino-2-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]propanamide;dihydrochloride
CID 119870046
N-(4-bromo-2-fluorophenyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 17394634
N-(4-acetylphenyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110763806
N-[2-(4-methylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46286909

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 49008666) is N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is Cc1c(CN2CCSCC2)cccc1NC(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is YILSRLWTIMMQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14-16(12-24-7-9-28-10-8-24)3-2-4-17(14)23-21(26)15-5-6-19-18(11-15)22-20(25)13-27-19/h2-6,11H,7-10,12-13H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 49008666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).