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

C22H30N4O3S — CID 3205563

IUPACN'-(4-ethylphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCCc1ccc(N(CC(=O)NC(C)(C)CC)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C22H30N4O3S/c1-5-16-7-9-17(10-8-16)26(15-19(28)25-22(3,4)6-2)20(29)12-11-18(27)24-21-23-13-14-30-21/h7-10,13-14H,5-6,11-12,15H2,1-4H3,(H,25,28)(H,23,24,27)
InChIKeyWNVVBNHKBSXZSK-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.76
Rot. Bonds10

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

N'-(4-ethylphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205563) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is N'-(4-ethylphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-(4-ethylphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205563
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC NameN'-(4-ethylphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCCc1ccc(N(CC(=O)NC(C)(C)CC)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C22H30N4O3S/c1-5-16-7-9-17(10-8-16)26(15-19(28)25-22(3,4)6-2)20(29)12-11-18(27)24-21-23-13-14-30-21/h7-10,13-14H,5-6,11-12,15H2,1-4H3,(H,25,28)(H,23,24,27)
InChIKeyWNVVBNHKBSXZSK-UHFFFAOYSA-N
XLogP3.76
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-(4-ethylphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-(4-ethylphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205563) is N'-(4-ethylphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-(4-ethylphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-(4-ethylphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is CCc1ccc(N(CC(=O)NC(C)(C)CC)C(=O)CCC(=O)Nc2nccs2)cc1.
What is the InChIKey of N'-(4-ethylphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is WNVVBNHKBSXZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-5-16-7-9-17(10-8-16)26(15-19(28)25-22(3,4)6-2)20(29)12-11-18(27)24-21-23-13-14-30-21/h7-10,13-14H,5-6,11-12,15H2,1-4H3,(H,25,28)(H,23,24,27).
What are the key properties of N'-(4-ethylphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-(4-ethylphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 430.57 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-ethylphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).