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

C26H26N2O4S — CID 1435781

IUPACN-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide
SMILESO=C(NC1CCCCC1)[C@H](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)/t24-/m0/s1
InChIKeyRTKIGGFPMHPNCV-DEOSSOPVSA-N
MW462.57 g/mol
LogP5.31
Rot. Bonds6

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

N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide (PubChem CID 1435781) 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-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide
PubChem CID1435781
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide
SMILESO=C(NC1CCCCC1)[C@H](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)/t24-/m0/s1
InChIKeyRTKIGGFPMHPNCV-DEOSSOPVSA-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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Related Compounds

N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide
CID 1466116
N-[(1S)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
CID 1435776
N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-(3-fluorophenyl)thiophene-2-carboxamide
CID 1465576
2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide
CID 3190974
N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiophene-2-carboxamide
CID 3228313
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]thiophene-2-carboxamide
CID 3202369
N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide
CID 3215987
(2R)-2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 25309769
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]thiophene-2-carboxamide
CID 3202405
N-(1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]furan-2-carboxamide
CID 3196538
(2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide
CID 1167860
(2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-ethoxyphenyl)acetamide
CID 98097807

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide (CID 1435781) is N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide is O=C(NC1CCCCC1)[C@H](c1ccccc1)N(C(=O)c1cccs1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide?
The InChIKey is RTKIGGFPMHPNCV-DEOSSOPVSA-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)/t24-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-N-[(1S)-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-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide is sourced from PubChem (CID 1435781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).