(3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C29H31N3O5S — CID 1174349

About (3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1174349) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is (3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 1174349
• Molecular Formula: C29H31N3O5S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.20
• IUPAC Name: (3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CC(=O)Nc1cccc(N(C(=O)[C@H]2COc3ccccc3O2)[C@@H](C(=O)NC2CCCCC2)c2cccs2)c1
• InChI: InChI=1S/C29H31N3O5S/c1-19(33)30-21-11-7-12-22(17-21)32(29(35)25-18-36-23-13-5-6-14-24(23)37-25)27(26-15-8-16-38-26)28(34)31-20-9-3-2-4-10-20/h5-8,11-17,20,25,27H,2-4,9-10,18H2,1H3,(H,30,33)(H,31,34)/t25-,27-/m1/s1
• InChIKey: OXNGLTKSTCECTM-XNMGPUDCSA-N
• XLogP: 5.07
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1174349) is (3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(=O)Nc1cccc(N(C(=O)[C@H]2COc3ccccc3O2)[C@@H](C(=O)NC2CCCCC2)c2cccs2)c1.

What is the InChIKey of (3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is OXNGLTKSTCECTM-XNMGPUDCSA-N. The full InChI is InChI=1S/C29H31N3O5S/c1-19(33)30-21-11-7-12-22(17-21)32(29(35)25-18-36-23-13-5-6-14-24(23)37-25)27(26-15-8-16-38-26)28(34)31-20-9-3-2-4-10-20/h5-8,11-17,20,25,27H,2-4,9-10,18H2,1H3,(H,30,33)(H,31,34)/t25-,27-/m1/s1.

What are the key properties of (3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 533.65 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1174349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).