6-methyl-N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide

C22H31N3O3S — CID 22554078

IUPAC6-methyl-N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C(=O)NCCCN3CCCC(C)C3)cc2)SCCO1
InChIInChI=1S/C22H31N3O3S/c1-16-5-3-11-25(15-16)12-4-10-23-21(26)18-6-8-19(9-7-18)24-22(27)20-17(2)28-13-14-29-20/h6-9,16H,3-5,10-15H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyZNBDBKIGWNZUEG-UHFFFAOYSA-N
MW417.58 g/mol
LogP3.47
Rot. Bonds7

About 6-methyl-N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide

6-methyl-N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 22554078) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 6-methyl-N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID22554078
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name6-methyl-N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C(=O)NCCCN3CCCC(C)C3)cc2)SCCO1
InChIInChI=1S/C22H31N3O3S/c1-16-5-3-11-25(15-16)12-4-10-23-21(26)18-6-8-19(9-7-18)24-22(27)20-17(2)28-13-14-29-20/h6-9,16H,3-5,10-15H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyZNBDBKIGWNZUEG-UHFFFAOYSA-N
XLogP3.47
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-methyl-N-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554073
3,4-dimethyl-N-[3-(3-methylpiperidin-1-yl)propyl]benzamide
CID 133264409
3,4-dimethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]benzamide
CID 94119693
N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327637
N-[3-(3-methylpiperidin-1-yl)propyl]-4-morpholin-4-ylsulfonylbenzamide
CID 133189659
4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 94022375
4-[[(3R)-3-methylpiperidin-1-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 94022373
N-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554044
N,N-dimethyl-4-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzamide
CID 100739628
4-[(3-methylpiperidin-1-yl)methyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 43905022
4-(cyclopropylcarbamoylamino)-N-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]benzamide
CID 94611653
4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 92672834

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of 6-methyl-N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 22554078) is 6-methyl-N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for 6-methyl-N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for 6-methyl-N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide is CC1=C(C(=O)Nc2ccc(C(=O)NCCCN3CCCC(C)C3)cc2)SCCO1.
What is the InChIKey of 6-methyl-N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is ZNBDBKIGWNZUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-16-5-3-11-25(15-16)12-4-10-23-21(26)18-6-8-19(9-7-18)24-22(27)20-17(2)28-13-14-29-20/h6-9,16H,3-5,10-15H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of 6-methyl-N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide?
6-methyl-N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 417.58 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 22554078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).