N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide

C29H35N3O4S — CID 3174511

IUPACN-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide
SMILESO=C(NC1CCCCC1)C(c1cccs1)N(Cc1ccccc1)C(=O)c1ccc(CN2CCOCC2)o1
InChIInChI=1S/C29H35N3O4S/c33-28(30-23-10-5-2-6-11-23)27(26-12-7-19-37-26)32(20-22-8-3-1-4-9-22)29(34)25-14-13-24(36-25)21-31-15-17-35-18-16-31/h1,3-4,7-9,12-14,19,23,27H,2,5-6,10-11,15-18,20-21H2,(H,30,33)
InChIKeyCWCBVVXPQLGTLH-UHFFFAOYSA-N
MW521.68 g/mol
LogP5.01
Rot. Bonds9

About N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide

N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide (PubChem CID 3174511) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide
PubChem CID3174511
Molecular FormulaC29H35N3O4S
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC NameN-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide
SMILESO=C(NC1CCCCC1)C(c1cccs1)N(Cc1ccccc1)C(=O)c1ccc(CN2CCOCC2)o1
InChIInChI=1S/C29H35N3O4S/c33-28(30-23-10-5-2-6-11-23)27(26-12-7-19-37-26)32(20-22-8-3-1-4-9-22)29(34)25-14-13-24(36-25)21-31-15-17-35-18-16-31/h1,3-4,7-9,12-14,19,23,27H,2,5-6,10-11,15-18,20-21H2,(H,30,33)
InChIKeyCWCBVVXPQLGTLH-UHFFFAOYSA-N
XLogP5.01
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.68
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide
CID 3174519
N-benzyl-N-[(1R)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide
CID 1142313
N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide
CID 98097292
N-[(2-chlorophenyl)methyl]-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide
CID 3666354
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide
CID 1142293
N-benzyl-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide
CID 1083856
N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide
CID 1142342
4-amino-5-N-benzyl-5-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 5176636
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]thiophene-2-carboxamide
CID 3202369
2-[(2-chloroacetyl)-(2-phenylethyl)amino]-N-cyclohexyl-2-thiophen-2-ylacetamide
CID 4642658
4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 25453921
N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 1142358

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide?
The IUPAC name of N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide (CID 3174511) is N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide?
The canonical SMILES for N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide is O=C(NC1CCCCC1)C(c1cccs1)N(Cc1ccccc1)C(=O)c1ccc(CN2CCOCC2)o1.
What is the InChIKey of N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide?
The InChIKey is CWCBVVXPQLGTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S/c33-28(30-23-10-5-2-6-11-23)27(26-12-7-19-37-26)32(20-22-8-3-1-4-9-22)29(34)25-14-13-24(36-25)21-31-15-17-35-18-16-31/h1,3-4,7-9,12-14,19,23,27H,2,5-6,10-11,15-18,20-21H2,(H,30,33).
What are the key properties of N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide?
N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide has a molecular weight of 521.68 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 3174511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).