3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide

C25H29N5O5S — CID 134084963

IUPAC3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide
SMILESCc1ccc(NC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)C(C(=O)NCc3ccccc3)C2)cc1
InChIInChI=1S/C25H29N5O5S/c1-17-9-11-21(12-10-17)27-25(32)29-13-14-30(36(33,34)23-18(2)28-35-19(23)3)22(16-29)24(31)26-15-20-7-5-4-6-8-20/h4-12,22H,13-16H2,1-3H3,(H,26,31)(H,27,32)
InChIKeyJGVKVBJKZQDEMN-UHFFFAOYSA-N
MW511.60 g/mol
LogP2.82
Rot. Bonds6

About 3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide

3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide (PubChem CID 134084963) has the molecular formula C25H29N5O5S and a molecular weight of 511.60 g/mol. Its IUPAC name is 3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide
PubChem CID134084963
Molecular FormulaC25H29N5O5S
Molecular Weight511.60 g/mol
Exact Mass511.19
IUPAC Name3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide
SMILESCc1ccc(NC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)C(C(=O)NCc3ccccc3)C2)cc1
InChIInChI=1S/C25H29N5O5S/c1-17-9-11-21(12-10-17)27-25(32)29-13-14-30(36(33,34)23-18(2)28-35-19(23)3)22(16-29)24(31)26-15-20-7-5-4-6-8-20/h4-12,22H,13-16H2,1-3H3,(H,26,31)(H,27,32)
InChIKeyJGVKVBJKZQDEMN-UHFFFAOYSA-N
XLogP2.82
TPSA124.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-fluorophenyl)piperazine-1,3-dicarboxamide
CID 134085199
methyl 4-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate
CID 134085049
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 51274962
(2S)-N-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 110286192
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(3-ethylphenyl)pyrrolidine-2-carboxamide
CID 17415195
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 4749468
benzyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate
CID 11926279
1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-2-carboxamide
CID 4669339
2-N-benzyl-1-N,4-N-bis(4-fluorophenyl)piperazine-1,2,4-tricarboxamide
CID 134085419
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-ethylphenyl)pyrrolidine-2-carboxamide
CID 17414736
methyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate
CID 41024765
(2R)-N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 51924839

Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide?
The IUPAC name of 3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide (CID 134084963) is 3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide.
What is the SMILES notation for 3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide?
The canonical SMILES for 3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide is Cc1ccc(NC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)C(C(=O)NCc3ccccc3)C2)cc1.
What is the InChIKey of 3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide?
The InChIKey is JGVKVBJKZQDEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5S/c1-17-9-11-21(12-10-17)27-25(32)29-13-14-30(36(33,34)23-18(2)28-35-19(23)3)22(16-29)24(31)26-15-20-7-5-4-6-8-20/h4-12,22H,13-16H2,1-3H3,(H,26,31)(H,27,32).
What are the key properties of 3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide?
3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide has a molecular weight of 511.60 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide is sourced from PubChem (CID 134084963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).