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

C22H30N4O3S — CID 3205517

IUPACN'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-propan-2-ylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCC(C)c1ccc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C22H30N4O3S/c1-15(2)16-6-8-17(9-7-16)26(14-19(28)25-22(3,4)5)20(29)11-10-18(27)24-21-23-12-13-30-21/h6-9,12-13,15H,10-11,14H2,1-5H3,(H,25,28)(H,23,24,27)
InChIKeyKHSKFSWNFSESJJ-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.93
Rot. Bonds8

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

N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-propan-2-ylphenyl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205517) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-propan-2-ylphenyl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-propan-2-ylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205517
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC NameN'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-propan-2-ylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCC(C)c1ccc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C22H30N4O3S/c1-15(2)16-6-8-17(9-7-16)26(14-19(28)25-22(3,4)5)20(29)11-10-18(27)24-21-23-12-13-30-21/h6-9,12-13,15H,10-11,14H2,1-5H3,(H,25,28)(H,23,24,27)
InChIKeyKHSKFSWNFSESJJ-UHFFFAOYSA-N
XLogP3.93
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-propan-2-ylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-propan-2-ylphenyl)-N-(1,3-thiazol-2-yl)butanediamide (CID 3205517) is N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-propan-2-ylphenyl)-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-propan-2-ylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-propan-2-ylphenyl)-N-(1,3-thiazol-2-yl)butanediamide is CC(C)c1ccc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2nccs2)cc1.
What is the InChIKey of N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-propan-2-ylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is KHSKFSWNFSESJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-15(2)16-6-8-17(9-7-16)26(14-19(28)25-22(3,4)5)20(29)11-10-18(27)24-21-23-12-13-30-21/h6-9,12-13,15H,10-11,14H2,1-5H3,(H,25,28)(H,23,24,27).
What are the key properties of N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-propan-2-ylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-propan-2-ylphenyl)-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 430.57 g/mol, XLogP of 3.93, 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)-2-oxoethyl]-N'-(4-propan-2-ylphenyl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).