N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide

C26H26N2O4S — CID 3202365

IUPACN-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide
SMILESO=C(NC1CCCCC1)C(c1ccccc1)N(C(=O)c1cccs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H26N2O4S/c29-25(27-19-10-5-2-6-11-19)24(18-8-3-1-4-9-18)28(26(30)23-12-7-15-33-23)20-13-14-21-22(16-20)32-17-31-21/h1,3-4,7-9,12-16,19,24H,2,5-6,10-11,17H2,(H,27,29)
InChIKeyRTKIGGFPMHPNCV-UHFFFAOYSA-N
MW462.57 g/mol
LogP5.31
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide

N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide (PubChem CID 3202365) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide
PubChem CID3202365
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide
SMILESO=C(NC1CCCCC1)C(c1ccccc1)N(C(=O)c1cccs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H26N2O4S/c29-25(27-19-10-5-2-6-11-19)24(18-8-3-1-4-9-18)28(26(30)23-12-7-15-33-23)20-13-14-21-22(16-20)32-17-31-21/h1,3-4,7-9,12-16,19,24H,2,5-6,10-11,17H2,(H,27,29)
InChIKeyRTKIGGFPMHPNCV-UHFFFAOYSA-N
XLogP5.31
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide (CID 3202365) is N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide is O=C(NC1CCCCC1)C(c1ccccc1)N(C(=O)c1cccs1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide?
The InChIKey is RTKIGGFPMHPNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c29-25(27-19-10-5-2-6-11-19)24(18-8-3-1-4-9-18)28(26(30)23-12-7-15-33-23)20-13-14-21-22(16-20)32-17-31-21/h1,3-4,7-9,12-16,19,24H,2,5-6,10-11,17H2,(H,27,29).
What are the key properties of N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide has a molecular weight of 462.57 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3202365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).