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

C20H26N4O4S — CID 3205519

IUPACN'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C20H26N4O4S/c1-20(2,3)23-17(26)13-24(14-5-7-15(28-4)8-6-14)18(27)10-9-16(25)22-19-21-11-12-29-19/h5-8,11-12H,9-10,13H2,1-4H3,(H,23,26)(H,21,22,25)
InChIKeyRVDWDOWXODWEPA-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.82
Rot. Bonds8

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

N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205519) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205519
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC NameN'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C20H26N4O4S/c1-20(2,3)23-17(26)13-24(14-5-7-15(28-4)8-6-14)18(27)10-9-16(25)22-19-21-11-12-29-19/h5-8,11-12H,9-10,13H2,1-4H3,(H,23,26)(H,21,22,25)
InChIKeyRVDWDOWXODWEPA-UHFFFAOYSA-N
XLogP2.82
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide (CID 3205519) is N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide is COc1ccc(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-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is RVDWDOWXODWEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-20(2,3)23-17(26)13-24(14-5-7-15(28-4)8-6-14)18(27)10-9-16(25)22-19-21-11-12-29-19/h5-8,11-12H,9-10,13H2,1-4H3,(H,23,26)(H,21,22,25).
What are the key properties of N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 418.52 g/mol, XLogP of 2.82, 8 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-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).