N'-benzyl-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide

C21H28N4O3S — CID 3205576

IUPACN'-benzyl-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCCC(C)(C)NC(=O)CN(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C21H28N4O3S/c1-4-21(2,3)24-18(27)15-25(14-16-8-6-5-7-9-16)19(28)11-10-17(26)23-20-22-12-13-29-20/h5-9,12-13H,4,10-11,14-15H2,1-3H3,(H,24,27)(H,22,23,26)
InChIKeyLJJZMGBXFSBWDN-UHFFFAOYSA-N
MW416.55 g/mol
LogP3.20
Rot. Bonds10

About N'-benzyl-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide

N'-benzyl-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205576) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N'-benzyl-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-benzyl-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205576
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN'-benzyl-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCCC(C)(C)NC(=O)CN(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C21H28N4O3S/c1-4-21(2,3)24-18(27)15-25(14-16-8-6-5-7-9-16)19(28)11-10-17(26)23-20-22-12-13-29-20/h5-9,12-13H,4,10-11,14-15H2,1-3H3,(H,24,27)(H,22,23,26)
InChIKeyLJJZMGBXFSBWDN-UHFFFAOYSA-N
XLogP3.20
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N'-benzyl-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-benzyl-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205576) is N'-benzyl-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-benzyl-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-benzyl-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is CCC(C)(C)NC(=O)CN(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1.
What is the InChIKey of N'-benzyl-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is LJJZMGBXFSBWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-4-21(2,3)24-18(27)15-25(14-16-8-6-5-7-9-16)19(28)11-10-17(26)23-20-22-12-13-29-20/h5-9,12-13H,4,10-11,14-15H2,1-3H3,(H,24,27)(H,22,23,26).
What are the key properties of N'-benzyl-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-benzyl-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 416.55 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).