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

C22H22N4O6S — CID 655289

IUPACN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCCO2)NCc1ccco1
InChIInChI=1S/C22H22N4O6S/c27-19(25-22-23-7-11-33-22)5-6-21(29)26(14-20(28)24-13-16-2-1-8-30-16)15-3-4-17-18(12-15)32-10-9-31-17/h1-4,7-8,11-12H,5-6,9-10,13-14H2,(H,24,28)(H,23,25,27)
InChIKeyHFFBXUKEJBJYEY-UHFFFAOYSA-N
MW470.51 g/mol
LogP2.58
Rot. Bonds9

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

N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 655289) has the molecular formula C22H22N4O6S and a molecular weight of 470.51 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID655289
Molecular FormulaC22H22N4O6S
Molecular Weight470.51 g/mol
Exact Mass470.13
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCCO2)NCc1ccco1
InChIInChI=1S/C22H22N4O6S/c27-19(25-22-23-7-11-33-22)5-6-21(29)26(14-20(28)24-13-16-2-1-8-30-16)15-3-4-17-18(12-15)32-10-9-31-17/h1-4,7-8,11-12H,5-6,9-10,13-14H2,(H,24,28)(H,23,25,27)
InChIKeyHFFBXUKEJBJYEY-UHFFFAOYSA-N
XLogP2.58
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 655289) is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCCO2)NCc1ccco1.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is HFFBXUKEJBJYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6S/c27-19(25-22-23-7-11-33-22)5-6-21(29)26(14-20(28)24-13-16-2-1-8-30-16)15-3-4-17-18(12-15)32-10-9-31-17/h1-4,7-8,11-12H,5-6,9-10,13-14H2,(H,24,28)(H,23,25,27).
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 470.51 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 655289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).