N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(thiophen-2-ylmethyl)oxamide

C22H27N3O5S — CID 3221308

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(thiophen-2-ylmethyl)oxamide
SMILESCCC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H27N3O5S/c1-4-22(2,3)24-19(26)14-25(13-16-6-5-11-31-16)21(28)20(27)23-15-7-8-17-18(12-15)30-10-9-29-17/h5-8,11-12H,4,9-10,13-14H2,1-3H3,(H,23,27)(H,24,26)
InChIKeySJEQSKAXTWCHMV-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.79
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(thiophen-2-ylmethyl)oxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(thiophen-2-ylmethyl)oxamide (PubChem CID 3221308) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(thiophen-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(thiophen-2-ylmethyl)oxamide
PubChem CID3221308
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(thiophen-2-ylmethyl)oxamide
SMILESCCC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H27N3O5S/c1-4-22(2,3)24-19(26)14-25(13-16-6-5-11-31-16)21(28)20(27)23-15-7-8-17-18(12-15)30-10-9-29-17/h5-8,11-12H,4,9-10,13-14H2,1-3H3,(H,23,27)(H,24,26)
InChIKeySJEQSKAXTWCHMV-UHFFFAOYSA-N
XLogP2.79
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(thiophen-2-ylmethyl)oxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(thiophen-2-ylmethyl)oxamide (CID 3221308) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(thiophen-2-ylmethyl)oxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(thiophen-2-ylmethyl)oxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(thiophen-2-ylmethyl)oxamide is CCC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(thiophen-2-ylmethyl)oxamide?
The InChIKey is SJEQSKAXTWCHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-4-22(2,3)24-19(26)14-25(13-16-6-5-11-31-16)21(28)20(27)23-15-7-8-17-18(12-15)30-10-9-29-17/h5-8,11-12H,4,9-10,13-14H2,1-3H3,(H,23,27)(H,24,26).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(thiophen-2-ylmethyl)oxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(thiophen-2-ylmethyl)oxamide has a molecular weight of 445.54 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(thiophen-2-ylmethyl)oxamide is sourced from PubChem (CID 3221308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).