N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide

C21H28N4O4S — CID 3205520

IUPACN'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCCOc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H28N4O4S/c1-5-29-16-8-6-15(7-9-16)25(14-18(27)24-21(2,3)4)19(28)11-10-17(26)23-20-22-12-13-30-20/h6-9,12-13H,5,10-11,14H2,1-4H3,(H,24,27)(H,22,23,26)
InChIKeyUGHWUIRXTHJVLV-UHFFFAOYSA-N
MW432.55 g/mol
LogP3.21
Rot. Bonds9

About N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide

N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205520) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205520
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC NameN'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCCOc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H28N4O4S/c1-5-29-16-8-6-15(7-9-16)25(14-18(27)24-21(2,3)4)19(28)11-10-17(26)23-20-22-12-13-30-20/h6-9,12-13H,5,10-11,14H2,1-4H3,(H,24,27)(H,22,23,26)
InChIKeyUGHWUIRXTHJVLV-UHFFFAOYSA-N
XLogP3.21
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205515
N'-[2-(benzylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205297
N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(2-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205521
N'-(4-ethoxyphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 3205266
N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205560
4-(4-ethoxyphenyl)-4-oxo-N-(1,3-thiazol-2-yl)butanamide
CID 17436186
N'-(4-methylphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 3205463
N'-(2,4-dimethoxyphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 3205572
N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3205027
N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205704
N'-(2-ethoxyphenyl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 3205332
4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3173490

Frequently Asked Questions

What is the IUPAC name of N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide (CID 3205520) is N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide is CCOc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2nccs2)cc1.
What is the InChIKey of N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is UGHWUIRXTHJVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-5-29-16-8-6-15(7-9-16)25(14-18(27)24-21(2,3)4)19(28)11-10-17(26)23-20-22-12-13-30-20/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-(tert-butylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 432.55 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).