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

C22H30N4O4S — CID 3205577

IUPACN'-[(4-methoxyphenyl)methyl]-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCCC(C)(C)NC(=O)CN(Cc1ccc(OC)cc1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C22H30N4O4S/c1-5-22(2,3)25-19(28)15-26(14-16-6-8-17(30-4)9-7-16)20(29)11-10-18(27)24-21-23-12-13-31-21/h6-9,12-13H,5,10-11,14-15H2,1-4H3,(H,25,28)(H,23,24,27)
InChIKeyRSLOBSCAPLNCQU-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.20
Rot. Bonds11

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

N'-[(4-methoxyphenyl)methyl]-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205577) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is N'-[(4-methoxyphenyl)methyl]-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[(4-methoxyphenyl)methyl]-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205577
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC NameN'-[(4-methoxyphenyl)methyl]-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCCC(C)(C)NC(=O)CN(Cc1ccc(OC)cc1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C22H30N4O4S/c1-5-22(2,3)25-19(28)15-26(14-16-6-8-17(30-4)9-7-16)20(29)11-10-18(27)24-21-23-12-13-31-21/h6-9,12-13H,5,10-11,14-15H2,1-4H3,(H,25,28)(H,23,24,27)
InChIKeyRSLOBSCAPLNCQU-UHFFFAOYSA-N
XLogP3.20
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[(4-methoxyphenyl)methyl]-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[(4-methoxyphenyl)methyl]-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205577) is N'-[(4-methoxyphenyl)methyl]-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[(4-methoxyphenyl)methyl]-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[(4-methoxyphenyl)methyl]-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is CCC(C)(C)NC(=O)CN(Cc1ccc(OC)cc1)C(=O)CCC(=O)Nc1nccs1.
What is the InChIKey of N'-[(4-methoxyphenyl)methyl]-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is RSLOBSCAPLNCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-5-22(2,3)25-19(28)15-26(14-16-6-8-17(30-4)9-7-16)20(29)11-10-18(27)24-21-23-12-13-31-21/h6-9,12-13H,5,10-11,14-15H2,1-4H3,(H,25,28)(H,23,24,27).
What are the key properties of N'-[(4-methoxyphenyl)methyl]-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-[(4-methoxyphenyl)methyl]-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 446.57 g/mol, XLogP of 3.20, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-methoxyphenyl)methyl]-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).