methyl 3-[benzyl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carbonyl]amino]propanoate

C22H29N3O6S — CID 55513989

IUPACmethyl 3-[benzyl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1
InChIInChI=1S/C22H29N3O6S/c1-16-21(17(2)31-23-16)32(28,29)25-13-9-19(10-14-25)22(27)24(12-11-20(26)30-3)15-18-7-5-4-6-8-18/h4-8,19H,9-15H2,1-3H3
InChIKeyWDEXPANFUNFDBH-UHFFFAOYSA-N
MW463.56 g/mol
LogP2.28
Rot. Bonds8

About methyl 3-[benzyl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carbonyl]amino]propanoate

methyl 3-[benzyl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carbonyl]amino]propanoate (PubChem CID 55513989) has the molecular formula C22H29N3O6S and a molecular weight of 463.56 g/mol. Its IUPAC name is methyl 3-[benzyl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carbonyl]amino]propanoate
PubChem CID55513989
Molecular FormulaC22H29N3O6S
Molecular Weight463.56 g/mol
Exact Mass463.18
IUPAC Namemethyl 3-[benzyl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1
InChIInChI=1S/C22H29N3O6S/c1-16-21(17(2)31-23-16)32(28,29)25-13-9-19(10-14-25)22(27)24(12-11-20(26)30-3)15-18-7-5-4-6-8-18/h4-8,19H,9-15H2,1-3H3
InChIKeyWDEXPANFUNFDBH-UHFFFAOYSA-N
XLogP2.28
TPSA110.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[benzyl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carbonyl]amino]propanoate with MolForge

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Related Compounds

N-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 15992054
methyl 3-[benzyl-[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate
CID 55512905
N-benzyl-1-(2,6-dichlorophenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 27826689
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 24516705
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
1-(benzenesulfonyl)-N-benzyl-N-propylpiperidine-4-carboxamide
CID 26292200
methyl 3-[benzyl-[1-(3,5-dimethoxybenzoyl)piperidine-4-carbonyl]amino]propanoate
CID 55758858
ethyl 5-[4-[benzyl-(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55992721
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]ethanone
CID 63846405
N-(2,3-dihydro-1H-inden-1-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylpiperidine-4-carboxamide
CID 42941589
methyl 3-[benzyl-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]amino]propanoate
CID 55513497
[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 methyl 3-[benzyl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[benzyl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carbonyl]amino]propanoate (CID 55513989) is methyl 3-[benzyl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[benzyl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[benzyl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carbonyl]amino]propanoate is COC(=O)CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1.
What is the InChIKey of methyl 3-[benzyl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carbonyl]amino]propanoate?
The InChIKey is WDEXPANFUNFDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6S/c1-16-21(17(2)31-23-16)32(28,29)25-13-9-19(10-14-25)22(27)24(12-11-20(26)30-3)15-18-7-5-4-6-8-18/h4-8,19H,9-15H2,1-3H3.
What are the key properties of methyl 3-[benzyl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carbonyl]amino]propanoate?
methyl 3-[benzyl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carbonyl]amino]propanoate has a molecular weight of 463.56 g/mol, XLogP of 2.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carbonyl]amino]propanoate is sourced from PubChem (CID 55513989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).