N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide

C21H26N4O5S — CID 3205525

IUPACN'-[2-(tert-butylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H26N4O5S/c1-21(2,3)24-18(27)13-25(14-4-5-15-16(12-14)30-10-9-29-15)19(28)7-6-17(26)23-20-22-8-11-31-20/h4-5,8,11-12H,6-7,9-10,13H2,1-3H3,(H,24,27)(H,22,23,26)
InChIKeyGNWNKMMGFGJSNR-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.58
Rot. Bonds7

About N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide

N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205525) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(tert-butylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205525
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC NameN'-[2-(tert-butylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H26N4O5S/c1-21(2,3)24-18(27)13-25(14-4-5-15-16(12-14)30-10-9-29-15)19(28)7-6-17(26)23-20-22-8-11-31-20/h4-5,8,11-12H,6-7,9-10,13H2,1-3H3,(H,24,27)(H,22,23,26)
InChIKeyGNWNKMMGFGJSNR-UHFFFAOYSA-N
XLogP2.58
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 6462201
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 5033819
2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(3,4-dimethoxyphenyl)acetamide
CID 163368442
N-[(4-Fluoro-benzylcarbamoyl)-methyl]-N-(4-methoxy-phenyl)-N'-thiazol-2-yl-succinamide
CID 3205357
N-Cyclopentylcarbamoylmethyl-N-(4-ethoxy-phenyl)-N'-thiazol-2-yl-succinamide
CID 3205396
N-Benzo[1,3]dioxol-5-yl-N-[(1,1-dimethyl-propylcarbamoyl)-methyl]-N'-thiazol-2-yl-succinamide
CID 3205573
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-N-[(1,1-dimethyl-propylcarbamoyl)-methyl]-N'-thiazol-2-yl-succinamide
CID 3205574
N''-(3-methoxyphenyl)-N''-[2-oxo-2-(2-oxolanylmethylamino)ethyl]-N-(2-thiazolyl)butanediamide
CID 3205683
N-Cyclopentylcarbamoylmethyl-N-(3,4-dimethoxy-phenyl)-N'-(4-methyl-thiazol-2-yl)-succinamide
CID 3210657
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 1226993
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 5197182
N-[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]thiazol-2-amine
CID 15956091

Frequently Asked Questions

What is the IUPAC name of N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide (CID 3205525) is N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide is CC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is GNWNKMMGFGJSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-21(2,3)24-18(27)13-25(14-4-5-15-16(12-14)30-10-9-29-15)19(28)7-6-17(26)23-20-22-8-11-31-20/h4-5,8,11-12H,6-7,9-10,13H2,1-3H3,(H,24,27)(H,22,23,26).
What are the key properties of N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 446.53 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).