N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide

C26H29N3O6S — CID 3215329

About N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide

N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3215329) has the molecular formula C26H29N3O6S and a molecular weight of 511.60 g/mol. Its IUPAC name is N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 3215329
• Molecular Formula: C26H29N3O6S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.18
• IUPAC Name: N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
• SMILES: CCC(C)(C)NC(=O)C(c1ccco1)N(C(=O)CNC(=O)c1cccs1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H29N3O6S/c1-4-26(2,3)28-25(32)23(19-7-5-11-33-19)29(17-9-10-18-20(15-17)35-13-12-34-18)22(30)16-27-24(31)21-8-6-14-36-21/h5-11,14-15,23H,4,12-13,16H2,1-3H3,(H,27,31)(H,28,32)
• InChIKey: KXNZGHFURPKPTO-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 110.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide (CID 3215329) is N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide is CCC(C)(C)NC(=O)C(c1ccco1)N(C(=O)CNC(=O)c1cccs1)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?

The InChIKey is KXNZGHFURPKPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6S/c1-4-26(2,3)28-25(32)23(19-7-5-11-33-19)29(17-9-10-18-20(15-17)35-13-12-34-18)22(30)16-27-24(31)21-8-6-14-36-21/h5-11,14-15,23H,4,12-13,16H2,1-3H3,(H,27,31)(H,28,32).

What are the key properties of N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?

N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 511.60 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3215329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).