N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-ethylpiperidine-4-carboxamide

C22H29N3O6S — CID 55413369

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-ethylpiperidine-4-carboxamide
SMILESCCN(CC1COc2ccccc2O1)C(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1
InChIInChI=1S/C22H29N3O6S/c1-4-24(13-18-14-29-19-7-5-6-8-20(19)30-18)22(26)17-9-11-25(12-10-17)32(27,28)21-15(2)23-31-16(21)3/h5-8,17-18H,4,9-14H2,1-3H3
InChIKeyZMYGQXMHCXZWNR-UHFFFAOYSA-N
MW463.56 g/mol
LogP2.38
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-ethylpiperidine-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-ethylpiperidine-4-carboxamide (PubChem CID 55413369) has the molecular formula C22H29N3O6S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-ethylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-ethylpiperidine-4-carboxamide
PubChem CID55413369
Molecular FormulaC22H29N3O6S
Molecular Weight463.56 g/mol
Exact Mass463.18
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-ethylpiperidine-4-carboxamide
SMILESCCN(CC1COc2ccccc2O1)C(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1
InChIInChI=1S/C22H29N3O6S/c1-4-24(13-18-14-29-19-7-5-6-8-20(19)30-18)22(26)17-9-11-25(12-10-17)32(27,28)21-15(2)23-31-16(21)3/h5-8,17-18H,4,9-14H2,1-3H3
InChIKeyZMYGQXMHCXZWNR-UHFFFAOYSA-N
XLogP2.38
TPSA102.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-1-(2-methylbenzoyl)piperidine-4-carboxamide
CID 2525529
methyl 3-[benzyl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carbonyl]amino]propanoate
CID 55513989
N-(2,3-dihydro-1H-inden-1-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylpiperidine-4-carboxamide
CID 42941589
N,N-diethyl-1-[[5-[(E)-2-(furan-2-yl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 20969759
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]ethanone
CID 63846405
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 6931804
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-ethyl-N-phenylpiperidine-3-carboxamide
CID 51265846
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-propoxyphenyl)piperidine-4-carboxamide
CID 55415209
N-(3-amino-2,2-dimethylpropyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylpiperidine-4-carboxamide;hydrochloride
CID 119652416
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[1-(2-methylphenyl)ethyl]piperidine-4-carboxamide
CID 17481326
N-[[4-(dimethylamino)phenyl]methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-ethylpiperidine-3-carboxamide
CID 55455255
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 51307617

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-ethylpiperidine-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-ethylpiperidine-4-carboxamide (CID 55413369) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-ethylpiperidine-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-ethylpiperidine-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-ethylpiperidine-4-carboxamide is CCN(CC1COc2ccccc2O1)C(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-ethylpiperidine-4-carboxamide?
The InChIKey is ZMYGQXMHCXZWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6S/c1-4-24(13-18-14-29-19-7-5-6-8-20(19)30-18)22(26)17-9-11-25(12-10-17)32(27,28)21-15(2)23-31-16(21)3/h5-8,17-18H,4,9-14H2,1-3H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-ethylpiperidine-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-ethylpiperidine-4-carboxamide has a molecular weight of 463.56 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-ethylpiperidine-4-carboxamide is sourced from PubChem (CID 55413369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).