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

C26H30N4O4S — CID 3205494

IUPACN'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCc1cccc(N(C(=O)CCC(=O)Nc2nccs2)C(C(=O)NC(C)(C)C)c2ccc(O)cc2)c1
InChIInChI=1S/C26H30N4O4S/c1-17-6-5-7-19(16-17)30(22(33)13-12-21(32)28-25-27-14-15-35-25)23(24(34)29-26(2,3)4)18-8-10-20(31)11-9-18/h5-11,14-16,23,31H,12-13H2,1-4H3,(H,29,34)(H,27,28,32)
InChIKeyFABLMKPJEDZPPN-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.57
Rot. Bonds8

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

N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205494) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205494
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC NameN'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCc1cccc(N(C(=O)CCC(=O)Nc2nccs2)C(C(=O)NC(C)(C)C)c2ccc(O)cc2)c1
InChIInChI=1S/C26H30N4O4S/c1-17-6-5-7-19(16-17)30(22(33)13-12-21(32)28-25-27-14-15-35-25)23(24(34)29-26(2,3)4)18-8-10-20(31)11-9-18/h5-11,14-16,23,31H,12-13H2,1-4H3,(H,29,34)(H,27,28,32)
InChIKeyFABLMKPJEDZPPN-UHFFFAOYSA-N
XLogP4.57
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide (CID 3205494) is N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide is Cc1cccc(N(C(=O)CCC(=O)Nc2nccs2)C(C(=O)NC(C)(C)C)c2ccc(O)cc2)c1.
What is the InChIKey of N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is FABLMKPJEDZPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-17-6-5-7-19(16-17)30(22(33)13-12-21(32)28-25-27-14-15-35-25)23(24(34)29-26(2,3)4)18-8-10-20(31)11-9-18/h5-11,14-16,23,31H,12-13H2,1-4H3,(H,29,34)(H,27,28,32).
What are the key properties of N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 494.62 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).