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

C26H32N2O5S — CID 25303121

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

(3S)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[[(2R)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 25303121) has the molecular formula C26H32N2O5S and a molecular weight of 484.62 g/mol. Its IUPAC name is (3S)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[[(2R)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[[(2R)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 25303121
• Molecular Formula: C26H32N2O5S
• Molecular Weight: 484.62 g/mol
• Exact Mass: 484.20
• IUPAC Name: (3S)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[[(2R)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: O=C(NC1CCCCC1)[C@H](c1cccs1)N(C[C@H]1CCCO1)C(=O)[C@@H]1COc2ccccc2O1
• InChI: InChI=1S/C26H32N2O5S/c29-25(27-18-8-2-1-3-9-18)24(23-13-7-15-34-23)28(16-19-10-6-14-31-19)26(30)22-17-32-20-11-4-5-12-21(20)33-22/h4-5,7,11-13,15,18-19,22,24H,1-3,6,8-10,14,16-17H2,(H,27,29)/t19-,22+,24+/m1/s1
• InChIKey: JPZQIADQJGAULG-UCFCWBNQSA-N
• XLogP: 4.09
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.62
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[[(2R)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 25303121) is (3S)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[[(2R)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

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

The canonical SMILES for (3S)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[[(2R)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NC1CCCCC1)[C@H](c1cccs1)N(C[C@H]1CCCO1)C(=O)[C@@H]1COc2ccccc2O1.

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

The InChIKey is JPZQIADQJGAULG-UCFCWBNQSA-N. The full InChI is InChI=1S/C26H32N2O5S/c29-25(27-18-8-2-1-3-9-18)24(23-13-7-15-34-23)28(16-19-10-6-14-31-19)26(30)22-17-32-20-11-4-5-12-21(20)33-22/h4-5,7,11-13,15,18-19,22,24H,1-3,6,8-10,14,16-17H2,(H,27,29)/t19-,22+,24+/m1/s1.

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

(3S)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[[(2R)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 484.62 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[[(2R)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 25303121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).