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

C22H30N4O3S — CID 3205564

IUPACN'-(2,3-dimethylphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(C)c1C
InChIInChI=1S/C22H30N4O3S/c1-6-22(4,5)25-19(28)14-26(17-9-7-8-15(2)16(17)3)20(29)11-10-18(27)24-21-23-12-13-30-21/h7-9,12-13H,6,10-11,14H2,1-5H3,(H,25,28)(H,23,24,27)
InChIKeyQOEIMZBXEMJCJO-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.82
Rot. Bonds9

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

N'-(2,3-dimethylphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205564) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is N'-(2,3-dimethylphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-(2,3-dimethylphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205564
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC NameN'-(2,3-dimethylphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(C)c1C
InChIInChI=1S/C22H30N4O3S/c1-6-22(4,5)25-19(28)14-26(17-9-7-8-15(2)16(17)3)20(29)11-10-18(27)24-21-23-12-13-30-21/h7-9,12-13H,6,10-11,14H2,1-5H3,(H,25,28)(H,23,24,27)
InChIKeyQOEIMZBXEMJCJO-UHFFFAOYSA-N
XLogP3.82
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dimethylphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-(2,3-dimethylphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205564) is N'-(2,3-dimethylphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-(2,3-dimethylphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-(2,3-dimethylphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is CCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(C)c1C.
What is the InChIKey of N'-(2,3-dimethylphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is QOEIMZBXEMJCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-6-22(4,5)25-19(28)14-26(17-9-7-8-15(2)16(17)3)20(29)11-10-18(27)24-21-23-12-13-30-21/h7-9,12-13H,6,10-11,14H2,1-5H3,(H,25,28)(H,23,24,27).
What are the key properties of N'-(2,3-dimethylphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-(2,3-dimethylphenyl)-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 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dimethylphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).