N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]thiophene-2-carboxamide

C28H30N2O4S — CID 3202405

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]thiophene-2-carboxamide
SMILESCc1ccccc1C(C(=O)NC1CCCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cccs1
InChIInChI=1S/C28H30N2O4S/c1-19-8-5-6-11-22(19)26(27(31)29-21-9-3-2-4-10-21)30(28(32)25-12-7-15-35-25)17-20-13-14-23-24(16-20)34-18-33-23/h5-8,11-16,21,26H,2-4,9-10,17-18H2,1H3,(H,29,31)
InChIKeyBWMBMDHRNXCNMT-UHFFFAOYSA-N
MW490.63 g/mol
LogP5.62
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]thiophene-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3202405) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]thiophene-2-carboxamide
PubChem CID3202405
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]thiophene-2-carboxamide
SMILESCc1ccccc1C(C(=O)NC1CCCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cccs1
InChIInChI=1S/C28H30N2O4S/c1-19-8-5-6-11-22(19)26(27(31)29-21-9-3-2-4-10-21)30(28(32)25-12-7-15-35-25)17-20-13-14-23-24(16-20)34-18-33-23/h5-8,11-16,21,26H,2-4,9-10,17-18H2,1H3,(H,29,31)
InChIKeyBWMBMDHRNXCNMT-UHFFFAOYSA-N
XLogP5.62
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]thiophene-2-carboxamide
CID 3202369
2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclopentyl-2-(2-fluorophenyl)acetamide
CID 3202758
(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3-methylthiophen-2-yl)acetamide
CID 25311015
N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide
CID 1435781
N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]thiophene-2-carboxamide
CID 1435805
N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 3202397
(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 25310583
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]pyridine-2-carboxamide
CID 3206147
N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(2-methylphenyl)acetamide
CID 3202859
(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 1167803
N-[(2-chlorophenyl)methyl]-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]thiophene-2-carboxamide
CID 3202367
N-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 3202382

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]thiophene-2-carboxamide (CID 3202405) is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]thiophene-2-carboxamide is Cc1ccccc1C(C(=O)NC1CCCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cccs1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is BWMBMDHRNXCNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-19-8-5-6-11-22(19)26(27(31)29-21-9-3-2-4-10-21)30(28(32)25-12-7-15-35-25)17-20-13-14-23-24(16-20)34-18-33-23/h5-8,11-16,21,26H,2-4,9-10,17-18H2,1H3,(H,29,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]thiophene-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 490.63 g/mol, XLogP of 5.62, 7 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-ylmethyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3202405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).