N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide

C22H26N4O6S — CID 652542

IUPACN'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CN(CC1CCCO1)C(=O)CCC(=O)Nc1nccs1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H26N4O6S/c27-19(25-22-23-7-9-33-22)5-6-21(29)26(12-16-2-1-8-30-16)13-20(28)24-11-15-3-4-17-18(10-15)32-14-31-17/h3-4,7,9-10,16H,1-2,5-6,8,11-14H2,(H,24,28)(H,23,25,27)
InChIKeyOKACNQIWDIJHSA-UHFFFAOYSA-N
MW474.54 g/mol
LogP1.91
Rot. Bonds10

About N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide

N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 652542) has the molecular formula C22H26N4O6S and a molecular weight of 474.54 g/mol. Its IUPAC name is N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID652542
Molecular FormulaC22H26N4O6S
Molecular Weight474.54 g/mol
Exact Mass474.16
IUPAC NameN'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CN(CC1CCCO1)C(=O)CCC(=O)Nc1nccs1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H26N4O6S/c27-19(25-22-23-7-9-33-22)5-6-21(29)26(12-16-2-1-8-30-16)13-20(28)24-11-15-3-4-17-18(10-15)32-14-31-17/h3-4,7,9-10,16H,1-2,5-6,8,11-14H2,(H,24,28)(H,23,25,27)
InChIKeyOKACNQIWDIJHSA-UHFFFAOYSA-N
XLogP1.91
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 4882898
2-((1-(benzo[d][1,3]dioxol-5-ylmethyl)-1H-imidazol-2-yl)thio)-N-(2-methoxyethyl)acetamide
CID 7151085
N-(4-Methoxy-benzyl)-N-[(4-methoxy-benzylcarbamoyl)-methyl]-N'-thiazol-2-yl-succinamide
CID 3205335
N-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-N-(4-fluoro-phenyl)-N'-thiazol-2-yl-succinamide
CID 3205754
N-[(4-Methoxy-benzylcarbamoyl)-methyl]-N-(2-methoxy-ethyl)-N'-thiazol-2-yl-succinamide
CID 644600
N-Benzo[1,3]dioxol-5-yl-N-{[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-N'-thiazol-2-yl-succinamide
CID 645788
N-Cyclopentylcarbamoylmethyl-N-(4-methoxy-benzyl)-N'-thiazol-2-yl-succinamide
CID 3205406
N-Cyclohexylcarbamoylmethyl-N-(4-methoxy-benzyl)-N'-thiazol-2-yl-succinamide
CID 3205439
N-(Isopropylcarbamoyl-methyl)-N-(4-methoxy-benzyl)-N'-thiazol-2-yl-succinamide
CID 3205474
N-[(1,1-Dimethyl-propylcarbamoyl)-methyl]-N-(4-methoxy-benzyl)-N'-thiazol-2-yl-succinamide
CID 3205577
N-(2-Methoxy-ethyl)-N-[(2-methoxy-ethylcarbamoyl)-(4-methoxy-phenyl)-methyl]-N'-thiazol-2-yl-succinamide
CID 3205598
N-(4-Methoxy-benzyl)-N-{[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-N'-thiazol-2-yl-succinamide
CID 3205693

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide (CID 652542) is N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide is O=C(CN(CC1CCCO1)C(=O)CCC(=O)Nc1nccs1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is OKACNQIWDIJHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6S/c27-19(25-22-23-7-9-33-22)5-6-21(29)26(12-16-2-1-8-30-16)13-20(28)24-11-15-3-4-17-18(10-15)32-14-31-17/h3-4,7,9-10,16H,1-2,5-6,8,11-14H2,(H,24,28)(H,23,25,27).
What are the key properties of N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 474.54 g/mol, XLogP of 1.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 652542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).