N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C29H30N2O6S — CID 3188438

About N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 3188438) has the molecular formula C29H30N2O6S and a molecular weight of 534.63 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 3188438
• Molecular Formula: C29H30N2O6S
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.18
• IUPAC Name: N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: O=C(NC1CCCCC1)C(c1cccs1)N(C(=O)C1COc2ccccc2O1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H30N2O6S/c32-28(30-19-7-2-1-3-8-19)27(26-11-6-16-38-26)31(20-12-13-22-24(17-20)35-15-14-34-22)29(33)25-18-36-21-9-4-5-10-23(21)37-25/h4-6,9-13,16-17,19,25,27H,1-3,7-8,14-15,18H2,(H,30,32)
• InChIKey: SXZWZSCSSNQYSY-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 3188438) is N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NC1CCCCC1)C(c1cccs1)N(C(=O)C1COc2ccccc2O1)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is SXZWZSCSSNQYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O6S/c32-28(30-19-7-2-1-3-8-19)27(26-11-6-16-38-26)31(20-12-13-22-24(17-20)35-15-14-34-22)29(33)25-18-36-21-9-4-5-10-23(21)37-25/h4-6,9-13,16-17,19,25,27H,1-3,7-8,14-15,18H2,(H,30,32).

What are the key properties of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 534.63 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 3188438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).