N-[2-amino-1-cyclohexyl-1-(4-methoxyphenyl)-2-oxoethyl]-N-(1,3-benzodioxol-5-yl)thiophene-2-carboxamide

C27H28N2O5S — CID 21156897

IUPACN-[2-amino-1-cyclohexyl-1-(4-methoxyphenyl)-2-oxoethyl]-N-(1,3-benzodioxol-5-yl)thiophene-2-carboxamide
SMILESCOc1ccc(C(C(N)=O)(C2CCCCC2)N(C(=O)c2cccs2)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H28N2O5S/c1-32-21-12-9-19(10-13-21)27(26(28)31,18-6-3-2-4-7-18)29(25(30)24-8-5-15-35-24)20-11-14-22-23(16-20)34-17-33-22/h5,8-16,18H,2-4,6-7,17H2,1H3,(H2,28,31)
InChIKeyANFARZPVTOZYMO-UHFFFAOYSA-N
MW492.60 g/mol
LogP5.09
Rot. Bonds7

About N-[2-amino-1-cyclohexyl-1-(4-methoxyphenyl)-2-oxoethyl]-N-(1,3-benzodioxol-5-yl)thiophene-2-carboxamide

N-[2-amino-1-cyclohexyl-1-(4-methoxyphenyl)-2-oxoethyl]-N-(1,3-benzodioxol-5-yl)thiophene-2-carboxamide (PubChem CID 21156897) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is N-[2-amino-1-cyclohexyl-1-(4-methoxyphenyl)-2-oxoethyl]-N-(1,3-benzodioxol-5-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-amino-1-cyclohexyl-1-(4-methoxyphenyl)-2-oxoethyl]-N-(1,3-benzodioxol-5-yl)thiophene-2-carboxamide
PubChem CID21156897
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC NameN-[2-amino-1-cyclohexyl-1-(4-methoxyphenyl)-2-oxoethyl]-N-(1,3-benzodioxol-5-yl)thiophene-2-carboxamide
SMILESCOc1ccc(C(C(N)=O)(C2CCCCC2)N(C(=O)c2cccs2)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H28N2O5S/c1-32-21-12-9-19(10-13-21)27(26(28)31,18-6-3-2-4-7-18)29(25(30)24-8-5-15-35-24)20-11-14-22-23(16-20)34-17-33-22/h5,8-16,18H,2-4,6-7,17H2,1H3,(H2,28,31)
InChIKeyANFARZPVTOZYMO-UHFFFAOYSA-N
XLogP5.09
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-amino-1-cyclohexyl-2-oxo-1-quinolin-6-ylethyl)-N-benzylthiophene-2-carboxamide
CID 21156967
N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide
CID 1435781
(2E)-2-[(8S)-8-(4-methoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-ylidene]-1-thiophen-2-ylpropan-1-one
CID 139050424
(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)-2-oxo-1-thiophen-2-ylethyl]thiophene-2-carboxamide
CID 3202369
N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]cyclohexanecarboxamide
CID 46286311
N-(3,4-dimethoxyphenyl)-N-methylthiophene-2-carboxamide
CID 13176318
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]thiophene-2-carboxamide
CID 3202405
methyl 2-[1,3-benzodioxol-5-yl(thiophen-2-ylsulfonyl)amino]acetate
CID 100549320
N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 3215422
N-[2-[1,3-benzodioxol-5-yl-[(1R)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 98108691
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 3284816

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-cyclohexyl-1-(4-methoxyphenyl)-2-oxoethyl]-N-(1,3-benzodioxol-5-yl)thiophene-2-carboxamide?
The IUPAC name of N-[2-amino-1-cyclohexyl-1-(4-methoxyphenyl)-2-oxoethyl]-N-(1,3-benzodioxol-5-yl)thiophene-2-carboxamide (CID 21156897) is N-[2-amino-1-cyclohexyl-1-(4-methoxyphenyl)-2-oxoethyl]-N-(1,3-benzodioxol-5-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[2-amino-1-cyclohexyl-1-(4-methoxyphenyl)-2-oxoethyl]-N-(1,3-benzodioxol-5-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[2-amino-1-cyclohexyl-1-(4-methoxyphenyl)-2-oxoethyl]-N-(1,3-benzodioxol-5-yl)thiophene-2-carboxamide is COc1ccc(C(C(N)=O)(C2CCCCC2)N(C(=O)c2cccs2)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[2-amino-1-cyclohexyl-1-(4-methoxyphenyl)-2-oxoethyl]-N-(1,3-benzodioxol-5-yl)thiophene-2-carboxamide?
The InChIKey is ANFARZPVTOZYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-32-21-12-9-19(10-13-21)27(26(28)31,18-6-3-2-4-7-18)29(25(30)24-8-5-15-35-24)20-11-14-22-23(16-20)34-17-33-22/h5,8-16,18H,2-4,6-7,17H2,1H3,(H2,28,31).
What are the key properties of N-[2-amino-1-cyclohexyl-1-(4-methoxyphenyl)-2-oxoethyl]-N-(1,3-benzodioxol-5-yl)thiophene-2-carboxamide?
N-[2-amino-1-cyclohexyl-1-(4-methoxyphenyl)-2-oxoethyl]-N-(1,3-benzodioxol-5-yl)thiophene-2-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-cyclohexyl-1-(4-methoxyphenyl)-2-oxoethyl]-N-(1,3-benzodioxol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 21156897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).