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

C26H29FN4O3S — CID 3205543

IUPACN'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2nccs2)c2cccc(F)c2)cc1
InChIInChI=1S/C26H29FN4O3S/c1-17-8-10-18(11-9-17)23(24(34)30-26(2,3)4)31(20-7-5-6-19(27)16-20)22(33)13-12-21(32)29-25-28-14-15-35-25/h5-11,14-16,23H,12-13H2,1-4H3,(H,30,34)(H,28,29,32)
InChIKeyDDFBYFBNFIJYAT-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.00
Rot. Bonds8

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

N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205543) has the molecular formula C26H29FN4O3S and a molecular weight of 496.61 g/mol. Its IUPAC name is N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205543
Molecular FormulaC26H29FN4O3S
Molecular Weight496.61 g/mol
Exact Mass496.19
IUPAC NameN'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2nccs2)c2cccc(F)c2)cc1
InChIInChI=1S/C26H29FN4O3S/c1-17-8-10-18(11-9-17)23(24(34)30-26(2,3)4)31(20-7-5-6-19(27)16-20)22(33)13-12-21(32)29-25-28-14-15-35-25/h5-11,14-16,23H,12-13H2,1-4H3,(H,30,34)(H,28,29,32)
InChIKeyDDFBYFBNFIJYAT-UHFFFAOYSA-N
XLogP5.00
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205502
N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide
CID 3205051
N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3205012
N'-(furan-2-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 3205556
N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205560
N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide
CID 40901678
N'-[(1R)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 25318690
N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205515
N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3204915
N-[2-(3-fluoro-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215826
N'-(4-methylphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 3205463
5-(N-[2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-5-oxopentanoic acid
CID 21156879

Frequently Asked Questions

What is the IUPAC name of N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide (CID 3205543) is N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide is Cc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2nccs2)c2cccc(F)c2)cc1.
What is the InChIKey of N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is DDFBYFBNFIJYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3S/c1-17-8-10-18(11-9-17)23(24(34)30-26(2,3)4)31(20-7-5-6-19(27)16-20)22(33)13-12-21(32)29-25-28-14-15-35-25/h5-11,14-16,23H,12-13H2,1-4H3,(H,30,34)(H,28,29,32).
What are the key properties of N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 496.61 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).