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

C19H26N2O3S — CID 22554139

IUPAC6-methyl-N-[4-[2-(3-methylbutylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(CC(=O)NCCC(C)C)cc2)SCCO1
InChIInChI=1S/C19H26N2O3S/c1-13(2)8-9-20-17(22)12-15-4-6-16(7-5-15)21-19(23)18-14(3)24-10-11-25-18/h4-7,13H,8-12H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyBVAVUNFWABRPMW-UHFFFAOYSA-N
MW362.50 g/mol
LogP3.32
Rot. Bonds7

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

6-methyl-N-[4-[2-(3-methylbutylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 22554139) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is 6-methyl-N-[4-[2-(3-methylbutylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[4-[2-(3-methylbutylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID22554139
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC Name6-methyl-N-[4-[2-(3-methylbutylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(CC(=O)NCCC(C)C)cc2)SCCO1
InChIInChI=1S/C19H26N2O3S/c1-13(2)8-9-20-17(22)12-15-4-6-16(7-5-15)21-19(23)18-14(3)24-10-11-25-18/h4-7,13H,8-12H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyBVAVUNFWABRPMW-UHFFFAOYSA-N
XLogP3.32
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-[(3-bromophenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554151
N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554043
6-methyl-N-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554073
N-[4-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554160
N-[3-chloro-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554105
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
2-(4-bromophenyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]acetamide
CID 112995172
N-[4-(3-methylbutylamino)phenyl]-2-(4-methylphenyl)acetamide
CID 112985122
N'-(4-bromophenyl)-N-(3-methylbutyl)propanediamide
CID 108951809
N-ethyl-2-[4-(3-methylbutylamino)phenyl]acetamide
CID 43737544
N-(3-methylbutyl)-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 110771442
N-[4-chloro-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553893

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[4-[2-(3-methylbutylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of 6-methyl-N-[4-[2-(3-methylbutylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 22554139) is 6-methyl-N-[4-[2-(3-methylbutylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for 6-methyl-N-[4-[2-(3-methylbutylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for 6-methyl-N-[4-[2-(3-methylbutylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide is CC1=C(C(=O)Nc2ccc(CC(=O)NCCC(C)C)cc2)SCCO1.
What is the InChIKey of 6-methyl-N-[4-[2-(3-methylbutylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is BVAVUNFWABRPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-13(2)8-9-20-17(22)12-15-4-6-16(7-5-15)21-19(23)18-14(3)24-10-11-25-18/h4-7,13H,8-12H2,1-3H3,(H,20,22)(H,21,23).
What are the key properties of 6-methyl-N-[4-[2-(3-methylbutylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide?
6-methyl-N-[4-[2-(3-methylbutylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 362.50 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[4-[2-(3-methylbutylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 22554139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).