(3R)-N-[(1R)-1-(furan-2-yl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C25H28N2O5S — CID 25307103

About (3R)-N-[(1R)-1-(furan-2-yl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[(1R)-1-(furan-2-yl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 25307103) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is (3R)-N-[(1R)-1-(furan-2-yl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(1R)-1-(furan-2-yl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 25307103
• Molecular Formula: C25H28N2O5S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.17
• IUPAC Name: (3R)-N-[(1R)-1-(furan-2-yl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CC(C)CCNC(=O)[C@@H](c1ccco1)N(Cc1cccs1)C(=O)[C@H]1COc2ccccc2O1
• InChI: InChI=1S/C25H28N2O5S/c1-17(2)11-12-26-24(28)23(21-10-5-13-30-21)27(15-18-7-6-14-33-18)25(29)22-16-31-19-8-3-4-9-20(19)32-22/h3-10,13-14,17,22-23H,11-12,15-16H2,1-2H3,(H,26,28)/t22-,23-/m1/s1
• InChIKey: LMAUCDDGOPRLGR-DHIUTWEWSA-N
• XLogP: 4.41
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R)-1-(furan-2-yl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3R)-N-[(1R)-1-(furan-2-yl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 25307103) is (3R)-N-[(1R)-1-(furan-2-yl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3R)-N-[(1R)-1-(furan-2-yl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3R)-N-[(1R)-1-(furan-2-yl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)CCNC(=O)[C@@H](c1ccco1)N(Cc1cccs1)C(=O)[C@H]1COc2ccccc2O1.

What is the InChIKey of (3R)-N-[(1R)-1-(furan-2-yl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is LMAUCDDGOPRLGR-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-17(2)11-12-26-24(28)23(21-10-5-13-30-21)27(15-18-7-6-14-33-18)25(29)22-16-31-19-8-3-4-9-20(19)32-22/h3-10,13-14,17,22-23H,11-12,15-16H2,1-2H3,(H,26,28)/t22-,23-/m1/s1.

What are the key properties of (3R)-N-[(1R)-1-(furan-2-yl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3R)-N-[(1R)-1-(furan-2-yl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 468.58 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(1R)-1-(furan-2-yl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 25307103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).