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

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

(3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 40629140) has the molecular formula C26H34N2O5S and a molecular weight of 486.63 g/mol. Its IUPAC name is (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-ethoxypropyl)-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-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID	40629140
Molecular Formula	C26H34N2O5S
Molecular Weight	486.63 g/mol
Exact Mass	486.22
IUPAC Name	(3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILES	CCOCCCN(C(=O)[C@H]1COc2ccccc2O1)[C@H](C(=O)NC1CCCCC1)c1cccs1
InChI	InChI=1S/C26H34N2O5S/c1-2-31-16-9-15-28(26(30)22-18-32-20-12-6-7-13-21(20)33-22)24(23-14-8-17-34-23)25(29)27-19-10-4-3-5-11-19/h6-8,12-14,17,19,22,24H,2-5,9-11,15-16,18H2,1H3,(H,27,29)/t22-,24+/m1/s1
InChIKey	NOUNBXFOKFZGNS-VWNXMTODSA-N
XLogP	4.33
TPSA	77.10 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.63
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-ethoxypropyl)-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-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 40629140) is (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-ethoxypropyl)-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-ethoxypropyl)-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-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCOCCCN(C(=O)[C@H]1COc2ccccc2O1)[C@H](C(=O)NC1CCCCC1)c1cccs1.

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

The InChIKey is NOUNBXFOKFZGNS-VWNXMTODSA-N. The full InChI is InChI=1S/C26H34N2O5S/c1-2-31-16-9-15-28(26(30)22-18-32-20-12-6-7-13-21(20)33-22)24(23-14-8-17-34-23)25(29)27-19-10-4-3-5-11-19/h6-8,12-14,17,19,22,24H,2-5,9-11,15-16,18H2,1H3,(H,27,29)/t22-,24+/m1/s1.

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

(3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 486.63 g/mol, XLogP of 4.33, 10 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-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 40629140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).