N,N-diethyl-1-[[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide

C23H31N3O4S — CID 20969762

IUPACN,N-diethyl-1-[[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
SMILESCCN(CC)C(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2cccc(C)c2)CC1
InChIInChI=1S/C23H31N3O4S/c1-5-25(6-2)23(27)20-12-14-26(15-13-20)31(28,29)22-18(4)24-30-21(22)11-10-19-9-7-8-17(3)16-19/h7-11,16,20H,5-6,12-15H2,1-4H3/b11-10+
InChIKeySTDMDHYCKCITRH-ZHACJKMWSA-N
MW445.59 g/mol
LogP3.73
Rot. Bonds7

About N,N-diethyl-1-[[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide

N,N-diethyl-1-[[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide (PubChem CID 20969762) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is N,N-diethyl-1-[[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-1-[[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
PubChem CID20969762
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC NameN,N-diethyl-1-[[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
SMILESCCN(CC)C(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2cccc(C)c2)CC1
InChIInChI=1S/C23H31N3O4S/c1-5-25(6-2)23(27)20-12-14-26(15-13-20)31(28,29)22-18(4)24-30-21(22)11-10-19-9-7-8-17(3)16-19/h7-11,16,20H,5-6,12-15H2,1-4H3/b11-10+
InChIKeySTDMDHYCKCITRH-ZHACJKMWSA-N
XLogP3.73
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N,N-diethyl-1-[[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide (CID 20969762) is N,N-diethyl-1-[[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N,N-diethyl-1-[[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N,N-diethyl-1-[[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide is CCN(CC)C(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2cccc(C)c2)CC1.
What is the InChIKey of N,N-diethyl-1-[[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?
The InChIKey is STDMDHYCKCITRH-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-5-25(6-2)23(27)20-12-14-26(15-13-20)31(28,29)22-18(4)24-30-21(22)11-10-19-9-7-8-17(3)16-19/h7-11,16,20H,5-6,12-15H2,1-4H3/b11-10+.
What are the key properties of N,N-diethyl-1-[[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?
N,N-diethyl-1-[[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide has a molecular weight of 445.59 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-[[3-methyl-5-[(E)-2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 20969762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).