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

C26H28N2O5S — CID 3188448

IUPACN-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NC1CCCCC1)C(c1cccs1)N(Cc1ccco1)C(=O)C1COc2ccccc2O1
InChIInChI=1S/C26H28N2O5S/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/h4-7,10-15,18,22,24H,1-3,8-9,16-17H2,(H,27,29)
InChIKeyRMCCVCPSNVQWML-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.70
Rot. Bonds7

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

N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 3188448) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID3188448
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC NameN-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NC1CCCCC1)C(c1cccs1)N(Cc1ccco1)C(=O)C1COc2ccccc2O1
InChIInChI=1S/C26H28N2O5S/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/h4-7,10-15,18,22,24H,1-3,8-9,16-17H2,(H,27,29)
InChIKeyRMCCVCPSNVQWML-UHFFFAOYSA-N
XLogP4.70
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 3188448) is N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NC1CCCCC1)C(c1cccs1)N(Cc1ccco1)C(=O)C1COc2ccccc2O1.
What is the InChIKey of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is RMCCVCPSNVQWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S/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/h4-7,10-15,18,22,24H,1-3,8-9,16-17H2,(H,27,29).
What are the key properties of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 3188448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).