N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide

C21H28N4O3S — CID 3205561

IUPACN'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(C)cc1
InChIInChI=1S/C21H28N4O3S/c1-5-21(3,4)24-18(27)14-25(16-8-6-15(2)7-9-16)19(28)11-10-17(26)23-20-22-12-13-29-20/h6-9,12-13H,5,10-11,14H2,1-4H3,(H,24,27)(H,22,23,26)
InChIKeySTLPWNHOTVSYON-UHFFFAOYSA-N
MW416.55 g/mol
LogP3.51
Rot. Bonds9

About N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide

N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205561) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205561
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(C)cc1
InChIInChI=1S/C21H28N4O3S/c1-5-21(3,4)24-18(27)14-25(16-8-6-15(2)7-9-16)19(28)11-10-17(26)23-20-22-12-13-29-20/h6-9,12-13H,5,10-11,14H2,1-4H3,(H,24,27)(H,22,23,26)
InChIKeySTLPWNHOTVSYON-UHFFFAOYSA-N
XLogP3.51
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide (CID 3205561) is N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide is CCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(C)cc1.
What is the InChIKey of N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is STLPWNHOTVSYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-5-21(3,4)24-18(27)14-25(16-8-6-15(2)7-9-16)19(28)11-10-17(26)23-20-22-12-13-29-20/h6-9,12-13H,5,10-11,14H2,1-4H3,(H,24,27)(H,22,23,26).
What are the key properties of N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 416.55 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).