N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide

C26H28FN3O2S — CID 42815654

IUPACN-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
SMILESCN(C)c1ccc(NC(=O)C2CCC2)cc1CN(Cc1ccc(F)cc1)C(=O)c1cccs1
InChIInChI=1S/C26H28FN3O2S/c1-29(2)23-13-12-22(28-25(31)19-5-3-6-19)15-20(23)17-30(26(32)24-7-4-14-33-24)16-18-8-10-21(27)11-9-18/h4,7-15,19H,3,5-6,16-17H2,1-2H3,(H,28,31)
InChIKeyDIXAUYVJIXSVBI-UHFFFAOYSA-N
MW465.59 g/mol
LogP5.53
Rot. Bonds8

About N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide

N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide (PubChem CID 42815654) has the molecular formula C26H28FN3O2S and a molecular weight of 465.59 g/mol. Its IUPAC name is N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
PubChem CID42815654
Molecular FormulaC26H28FN3O2S
Molecular Weight465.59 g/mol
Exact Mass465.19
IUPAC NameN-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
SMILESCN(C)c1ccc(NC(=O)C2CCC2)cc1CN(Cc1ccc(F)cc1)C(=O)c1cccs1
InChIInChI=1S/C26H28FN3O2S/c1-29(2)23-13-12-22(28-25(31)19-5-3-6-19)15-20(23)17-30(26(32)24-7-4-14-33-24)16-18-8-10-21(27)11-9-18/h4,7-15,19H,3,5-6,16-17H2,1-2H3,(H,28,31)
InChIKeyDIXAUYVJIXSVBI-UHFFFAOYSA-N
XLogP5.53
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(dimethylamino)-5-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 93019481
N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2R)-3-methylbutan-2-yl]thiophene-2-carboxamide
CID 93128884
N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]-3-methylbenzamide
CID 42817561
N-benzyl-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-3-methylbenzamide
CID 42816293
N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]thiophene-2-carboxamide
CID 42817460
N-[3-[[butan-2-yl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]cyclobutanecarboxamide
CID 42817301
N-[3-[[cyclohexyl(thiophene-2-carbonyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 42817045
N-[4-(dimethylamino)-3-[[[(1R)-1-phenylethyl]-(2-thiophen-2-ylacetyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 93129397
N-[[2-(dimethylamino)-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 46111147
N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)carbamoylamino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 46111251
2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)benzamide
CID 46138326
N-[[2-(dimethylamino)-5-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 46111224

Frequently Asked Questions

What is the IUPAC name of N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide (CID 42815654) is N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide is CN(C)c1ccc(NC(=O)C2CCC2)cc1CN(Cc1ccc(F)cc1)C(=O)c1cccs1.
What is the InChIKey of N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide?
The InChIKey is DIXAUYVJIXSVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2S/c1-29(2)23-13-12-22(28-25(31)19-5-3-6-19)15-20(23)17-30(26(32)24-7-4-14-33-24)16-18-8-10-21(27)11-9-18/h4,7-15,19H,3,5-6,16-17H2,1-2H3,(H,28,31).
What are the key properties of N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide?
N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide has a molecular weight of 465.59 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 42815654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).