[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate

C24H28N4O4S — CID 4846237

IUPAC[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)Nc1cccc2nsnc12
InChIInChI=1S/C24H28N4O4S/c1-14(2)20(26-22(30)15-9-11-16(12-10-15)24(3,4)5)23(31)32-13-19(29)25-17-7-6-8-18-21(17)28-33-27-18/h6-12,14,20H,13H2,1-5H3,(H,25,29)(H,26,30)
InChIKeyIXNIMCWUMAFJER-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.93
Rot. Bonds7

About [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate (PubChem CID 4846237) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
PubChem CID4846237
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)Nc1cccc2nsnc12
InChIInChI=1S/C24H28N4O4S/c1-14(2)20(26-22(30)15-9-11-16(12-10-15)24(3,4)5)23(31)32-13-19(29)25-17-7-6-8-18-21(17)28-33-27-18/h6-12,14,20H,13H2,1-5H3,(H,25,29)(H,26,30)
InChIKeyIXNIMCWUMAFJER-UHFFFAOYSA-N
XLogP3.93
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate
CID 55484683
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7696387
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-ethylbenzoate
CID 7775691
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 4266452
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 3557766
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 27925113
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7565016
cis-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 7778043
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55326755
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 16523535
[2-(4-tert-butylanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556430
[2-(2-acetylanilino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491985

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate (CID 4846237) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate is CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)Nc1cccc2nsnc12.
What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The InChIKey is IXNIMCWUMAFJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-14(2)20(26-22(30)15-9-11-16(12-10-15)24(3,4)5)23(31)32-13-19(29)25-17-7-6-8-18-21(17)28-33-27-18/h6-12,14,20H,13H2,1-5H3,(H,25,29)(H,26,30).
What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate has a molecular weight of 468.58 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 4846237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).