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

C21H29N3O3S — CID 22554073

IUPAC6-methyl-N-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C(=O)NCCCN3CCCCC3)cc2)SCCO1
InChIInChI=1S/C21H29N3O3S/c1-16-19(28-15-14-27-16)21(26)23-18-8-6-17(7-9-18)20(25)22-10-5-13-24-11-3-2-4-12-24/h6-9H,2-5,10-15H2,1H3,(H,22,25)(H,23,26)
InChIKeyCFVWKQJFQWBGLT-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.23
Rot. Bonds7

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

6-methyl-N-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 22554073) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 6-methyl-N-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID22554073
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name6-methyl-N-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C(=O)NCCCN3CCCCC3)cc2)SCCO1
InChIInChI=1S/C21H29N3O3S/c1-16-19(28-15-14-27-16)21(26)23-18-8-6-17(7-9-18)20(25)22-10-5-13-24-11-3-2-4-12-24/h6-9H,2-5,10-15H2,1H3,(H,22,25)(H,23,26)
InChIKeyCFVWKQJFQWBGLT-UHFFFAOYSA-N
XLogP3.23
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.23
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-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554078
N-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554044
6-methyl-N-[2-[3-(4-propylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553850
N-[4-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954883
N-[5-(butylcarbamoyl)-2-methylphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554017
N-[4-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554160
4-(diethylamino)-N-(3-piperidin-1-ylpropyl)benzamide
CID 11638289
4-(methylamino)-N-(3-morpholin-4-ylpropyl)benzamide
CID 62167538
4-(methylamino)-N-(2-piperidin-1-ylethyl)benzamide
CID 62173827
N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide
CID 100621294
1-N,4-N-bis(3-morpholin-4-ylpropyl)benzene-1,4-dicarboxamide;hydrochloride
CID 54609927
4-cyano-N-(3-piperidin-1-ylpropyl)benzamide
CID 11608750

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of 6-methyl-N-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 22554073) is 6-methyl-N-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for 6-methyl-N-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for 6-methyl-N-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide is CC1=C(C(=O)Nc2ccc(C(=O)NCCCN3CCCCC3)cc2)SCCO1.
What is the InChIKey of 6-methyl-N-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is CFVWKQJFQWBGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-16-19(28-15-14-27-16)21(26)23-18-8-6-17(7-9-18)20(25)22-10-5-13-24-11-3-2-4-12-24/h6-9H,2-5,10-15H2,1H3,(H,22,25)(H,23,26).
What are the key properties of 6-methyl-N-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide?
6-methyl-N-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 403.55 g/mol, XLogP of 3.23, 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-piperidin-1-ylpropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 22554073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).