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

C20H26N4O3S — CID 3205509

IUPACN'-[2-(tert-butylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C20H26N4O3S/c1-14-7-5-6-8-15(14)24(13-17(26)23-20(2,3)4)18(27)10-9-16(25)22-19-21-11-12-28-19/h5-8,11-12H,9-10,13H2,1-4H3,(H,23,26)(H,21,22,25)
InChIKeyVIOCARFHHDWDOW-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.12
Rot. Bonds7

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

N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205509) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(tert-butylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205509
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC NameN'-[2-(tert-butylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C20H26N4O3S/c1-14-7-5-6-8-15(14)24(13-17(26)23-20(2,3)4)18(27)10-9-16(25)22-19-21-11-12-28-19/h5-8,11-12H,9-10,13H2,1-4H3,(H,23,26)(H,21,22,25)
InChIKeyVIOCARFHHDWDOW-UHFFFAOYSA-N
XLogP3.12
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 3127670
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CID 883547
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Frequently Asked Questions

What is the IUPAC name of N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide (CID 3205509) is N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide is Cc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc1nccs1.
What is the InChIKey of N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is VIOCARFHHDWDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-14-7-5-6-8-15(14)24(13-17(26)23-20(2,3)4)18(27)10-9-16(25)22-19-21-11-12-28-19/h5-8,11-12H,9-10,13H2,1-4H3,(H,23,26)(H,21,22,25).
What are the key properties of N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 402.52 g/mol, XLogP of 3.12, 7 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'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).