ethyl 4-[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetyl]piperazine-1-carboxylate

C21H28N4O6S — CID 3235694

IUPACethyl 4-[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)CC1
InChIInChI=1S/C21H28N4O6S/c1-5-30-21(27)24-12-10-23(11-13-24)19(26)14-25(18-8-6-15(2)7-9-18)32(28,29)20-16(3)22-31-17(20)4/h6-9H,5,10-14H2,1-4H3
InChIKeyOXUIQWYWNZJAFZ-UHFFFAOYSA-N
MW464.54 g/mol
LogP2.10
Rot. Bonds6

About ethyl 4-[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetyl]piperazine-1-carboxylate (PubChem CID 3235694) has the molecular formula C21H28N4O6S and a molecular weight of 464.54 g/mol. Its IUPAC name is ethyl 4-[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetyl]piperazine-1-carboxylate
PubChem CID3235694
Molecular FormulaC21H28N4O6S
Molecular Weight464.54 g/mol
Exact Mass464.17
IUPAC Nameethyl 4-[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)CC1
InChIInChI=1S/C21H28N4O6S/c1-5-30-21(27)24-12-10-23(11-13-24)19(26)14-25(18-8-6-15(2)7-9-18)32(28,29)20-16(3)22-31-17(20)4/h6-9H,5,10-14H2,1-4H3
InChIKeyOXUIQWYWNZJAFZ-UHFFFAOYSA-N
XLogP2.10
TPSA113.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-({1-[(3,5-Dimethylisoxazol-4-yl)sulfonyl]piperidin-4-yl}carbonyl)-4-(4-fluorophenyl)piperazine
CID 3245224
1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-N-(4-ethylphenyl)piperidine-4-carboxamide
CID 7436932
1-[(3,5-Dimethyl-4-isoxazolyl)sulfonyl]-N-(3,4-dimethylphenyl)-4-piperidinecarboxamide
CID 7436939
1-{1-[(3,5-Dimethyl-1,2-oxazol-4-YL)sulfonyl]piperidine-4-carbonyl}-4-[3-(trifluoromethyl)phenyl]piperazine
CID 15990538
N~2~-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-N~1~-(4-ethylphenyl)glycinamide
CID 3241984
1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-N-(3-fluoro-4-methylphenyl)piperidine-3-carboxamide
CID 3242506
1-[(3,5-Dimethyl-4-isoxazolyl)sulfonyl]-4-phenylpiperazine
CID 3368289
1-[(3,5-Dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(2,5-dimethylphenyl)piperazine
CID 3579716
2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-ethylanilino]acetic acid
CID 3580044
3,5-Dimethyl-4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 3747730
N-cyclohexyl-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-ethylanilino]acetamide
CID 4621413
(E)-N,N-dimethyl-2-[3-methyl-4-(4-phenylpiperazin-1-yl)sulfonyl-1,2-oxazol-5-yl]ethenamine
CID 5307865

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetyl]piperazine-1-carboxylate (CID 3235694) is ethyl 4-[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)CC1.
What is the InChIKey of ethyl 4-[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetyl]piperazine-1-carboxylate?
The InChIKey is OXUIQWYWNZJAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O6S/c1-5-30-21(27)24-12-10-23(11-13-24)19(26)14-25(18-8-6-15(2)7-9-18)32(28,29)20-16(3)22-31-17(20)4/h6-9H,5,10-14H2,1-4H3.
What are the key properties of ethyl 4-[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetyl]piperazine-1-carboxylate has a molecular weight of 464.54 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 3235694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).