N-[4-[2-[(3-bromophenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

C21H21BrN2O3S — CID 22554151

IUPACN-[4-[2-[(3-bromophenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(CC(=O)NCc3cccc(Br)c3)cc2)SCCO1
InChIInChI=1S/C21H21BrN2O3S/c1-14-20(28-10-9-27-14)21(26)24-18-7-5-15(6-8-18)12-19(25)23-13-16-3-2-4-17(22)11-16/h2-8,11H,9-10,12-13H2,1H3,(H,23,25)(H,24,26)
InChIKeyFCDCUFYMLHMRIM-UHFFFAOYSA-N
MW461.38 g/mol
LogP4.24
Rot. Bonds6

About N-[4-[2-[(3-bromophenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

N-[4-[2-[(3-bromophenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 22554151) has the molecular formula C21H21BrN2O3S and a molecular weight of 461.38 g/mol. Its IUPAC name is N-[4-[2-[(3-bromophenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(3-bromophenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID22554151
Molecular FormulaC21H21BrN2O3S
Molecular Weight461.38 g/mol
Exact Mass460.05
IUPAC NameN-[4-[2-[(3-bromophenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(CC(=O)NCc3cccc(Br)c3)cc2)SCCO1
InChIInChI=1S/C21H21BrN2O3S/c1-14-20(28-10-9-27-14)21(26)24-18-7-5-15(6-8-18)12-19(25)23-13-16-3-2-4-17(22)11-16/h2-8,11H,9-10,12-13H2,1H3,(H,23,25)(H,24,26)
InChIKeyFCDCUFYMLHMRIM-UHFFFAOYSA-N
XLogP4.24
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.38
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-N-[3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553970
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CID 60571787
2-(3-bromophenyl)-N-[(3-methylphenyl)methyl]acetamide
CID 100699556
N-[4-[(3-bromophenyl)methylcarbamoylamino]phenyl]acetamide
CID 108898790
N-[(3-bromophenyl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 78916794
2-[4-[(3-bromophenyl)methylamino]phenyl]-N-methylacetamide
CID 43713933
N-[4-chloro-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553893
6-methyl-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide;6-methyl-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 68943193
methyl 3-[(3-bromophenyl)methylamino]-3-oxopropanoate
CID 115174358
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(3-bromophenyl)acetamide
CID 113000628
N-[(3-bromophenyl)methyl]-2-chloroacetamide
CID 56923497
3-amino-N-[(3-bromophenyl)methyl]-3-methylbutanamide
CID 64678020

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3-bromophenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of N-[4-[2-[(3-bromophenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 22554151) is N-[4-[2-[(3-bromophenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for N-[4-[2-[(3-bromophenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for N-[4-[2-[(3-bromophenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is CC1=C(C(=O)Nc2ccc(CC(=O)NCc3cccc(Br)c3)cc2)SCCO1.
What is the InChIKey of N-[4-[2-[(3-bromophenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is FCDCUFYMLHMRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O3S/c1-14-20(28-10-9-27-14)21(26)24-18-7-5-15(6-8-18)12-19(25)23-13-16-3-2-4-17(22)11-16/h2-8,11H,9-10,12-13H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-[4-[2-[(3-bromophenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
N-[4-[2-[(3-bromophenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 461.38 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3-bromophenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 22554151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).