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

C28H30N2O5S — CID 1174316

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

(3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1174316) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 1174316
• Molecular Formula: C28H30N2O5S
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.19
• IUPAC Name: (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: COc1cccc(N(C(=O)[C@H]2COc3ccccc3O2)[C@H](C(=O)NC2CCCCC2)c2cccs2)c1
• InChI: InChI=1S/C28H30N2O5S/c1-33-21-12-7-11-20(17-21)30(28(32)24-18-34-22-13-5-6-14-23(22)35-24)26(25-15-8-16-36-25)27(31)29-19-9-3-2-4-10-19/h5-8,11-17,19,24,26H,2-4,9-10,18H2,1H3,(H,29,31)/t24-,26+/m1/s1
• InChIKey: LODHESLZODQBFE-RSXGOPAZSA-N
• XLogP: 5.12
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1174316) is (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

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

The canonical SMILES for (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1cccc(N(C(=O)[C@H]2COc3ccccc3O2)[C@H](C(=O)NC2CCCCC2)c2cccs2)c1.

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

The InChIKey is LODHESLZODQBFE-RSXGOPAZSA-N. The full InChI is InChI=1S/C28H30N2O5S/c1-33-21-12-7-11-20(17-21)30(28(32)24-18-34-22-13-5-6-14-23(22)35-24)26(25-15-8-16-36-25)27(31)29-19-9-3-2-4-10-19/h5-8,11-17,19,24,26H,2-4,9-10,18H2,1H3,(H,29,31)/t24-,26+/m1/s1.

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

(3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 506.62 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1174316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).