N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylthiomorpholine-3-carboxamide

C14H19BrN2O2S — CID 82909397

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-N-methylthiomorpholine-3-carboxamide
SMILESCOc1ccc(Br)cc1CN(C)C(=O)C1CSCCN1
InChIInChI=1S/C14H19BrN2O2S/c1-17(14(18)12-9-20-6-5-16-12)8-10-7-11(15)3-4-13(10)19-2/h3-4,7,12,16H,5-6,8-9H2,1-2H3
InChIKeyMHEIUKTXSZRUBH-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.12
Rot. Bonds4

About N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylthiomorpholine-3-carboxamide

N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylthiomorpholine-3-carboxamide (PubChem CID 82909397) has the molecular formula C14H19BrN2O2S and a molecular weight of 359.29 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylthiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-N-methylthiomorpholine-3-carboxamide
PubChem CID82909397
Molecular FormulaC14H19BrN2O2S
Molecular Weight359.29 g/mol
Exact Mass358.04
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-N-methylthiomorpholine-3-carboxamide
SMILESCOc1ccc(Br)cc1CN(C)C(=O)C1CSCCN1
InChIInChI=1S/C14H19BrN2O2S/c1-17(14(18)12-9-20-6-5-16-12)8-10-7-11(15)3-4-13(10)19-2/h3-4,7,12,16H,5-6,8-9H2,1-2H3
InChIKeyMHEIUKTXSZRUBH-UHFFFAOYSA-N
XLogP2.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 103808029
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiomorpholine-3-carboxamide
CID 82909471
(4R)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1,3-thiazolidine-4-carboxamide
CID 124588399
N-[(2-methoxyphenyl)methyl]-N-methyl-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119266862
N-[(2,4-difluorophenyl)methyl]-N-methylthiomorpholine-3-carboxamide
CID 82909229
N-[(2-fluorophenyl)methyl]-N-methylthiomorpholine-3-carboxamide
CID 82905900
N-[(5-bromothiophen-3-yl)methyl]-N-methylthiomorpholine-3-carboxamide
CID 82908410
N-[(5-bromo-2-methylphenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 115159785
N-[(2-methoxyphenyl)methyl]-N-methyl-2-thiomorpholin-3-ylacetamide
CID 66420085
2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylcyclopentane-1-carboxamide;hydrochloride
CID 119682796
2-(5-bromo-2-methoxyphenyl)-1-pyrrolidin-2-ylethanone
CID 116547520
N-[(5-bromo-2-methoxyphenyl)methyl]-N,2,2-trimethylpropanamide
CID 60628271

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylthiomorpholine-3-carboxamide?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylthiomorpholine-3-carboxamide (CID 82909397) is N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylthiomorpholine-3-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylthiomorpholine-3-carboxamide?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylthiomorpholine-3-carboxamide is COc1ccc(Br)cc1CN(C)C(=O)C1CSCCN1.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylthiomorpholine-3-carboxamide?
The InChIKey is MHEIUKTXSZRUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2S/c1-17(14(18)12-9-20-6-5-16-12)8-10-7-11(15)3-4-13(10)19-2/h3-4,7,12,16H,5-6,8-9H2,1-2H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylthiomorpholine-3-carboxamide?
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylthiomorpholine-3-carboxamide has a molecular weight of 359.29 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylthiomorpholine-3-carboxamide is sourced from PubChem (CID 82909397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).