5-(2,2-dimethylpropanoylamino)-3-methyl-N-[4-(N-methylanilino)butyl]thiophene-2-carboxamide

C22H31N3O2S — CID 60566245

IUPAC5-(2,2-dimethylpropanoylamino)-3-methyl-N-[4-(N-methylanilino)butyl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)NCCCCN(C)c1ccccc1
InChIInChI=1S/C22H31N3O2S/c1-16-15-18(24-21(27)22(2,3)4)28-19(16)20(26)23-13-9-10-14-25(5)17-11-7-6-8-12-17/h6-8,11-12,15H,9-10,13-14H2,1-5H3,(H,23,26)(H,24,27)
InChIKeyQJCPUBJULVVJER-UHFFFAOYSA-N
MW401.58 g/mol
LogP4.69
Rot. Bonds8

About 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[4-(N-methylanilino)butyl]thiophene-2-carboxamide

5-(2,2-dimethylpropanoylamino)-3-methyl-N-[4-(N-methylanilino)butyl]thiophene-2-carboxamide (PubChem CID 60566245) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[4-(N-methylanilino)butyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(2,2-dimethylpropanoylamino)-3-methyl-N-[4-(N-methylanilino)butyl]thiophene-2-carboxamide
PubChem CID60566245
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name5-(2,2-dimethylpropanoylamino)-3-methyl-N-[4-(N-methylanilino)butyl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)NCCCCN(C)c1ccccc1
InChIInChI=1S/C22H31N3O2S/c1-16-15-18(24-21(27)22(2,3)4)28-19(16)20(26)23-13-9-10-14-25(5)17-11-7-6-8-12-17/h6-8,11-12,15H,9-10,13-14H2,1-5H3,(H,23,26)(H,24,27)
InChIKeyQJCPUBJULVVJER-UHFFFAOYSA-N
XLogP4.69
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(2,2-dimethylpropanoylamino)-N-(2-methoxyethyl)-3-methylthiophene-2-carboxamide
CID 51291707
5-amino-2-methyl-N-[4-(N-methylanilino)butyl]benzamide
CID 120645211
5-(2,2-dimethylpropanoylamino)-N-(2-ethyl-2-hydroxybutyl)-3-methylthiophene-2-carboxamide
CID 111485903
2,4,6-trimethyl-N-[3-(N-methylanilino)propyl]benzamide
CID 112810441
5-[(3-fluorobenzoyl)amino]-N-[3-(2-fluoro-N-methylanilino)propyl]-3-methylthiophene-2-carboxamide
CID 55907645
5-(2,2-dimethylpropanoylamino)-N-[2-(2-fluorophenoxy)ethyl]-N,3-dimethylthiophene-2-carboxamide
CID 33257999
N-[3-[benzyl(methyl)amino]propyl]-5-(cyclopropanecarbonylamino)-3-methylthiophene-2-carboxamide
CID 86915687
2,5-dichloro-N-[3-(N-methylanilino)propyl]thiophene-3-carboxamide
CID 27746858
N-[(2-bromophenyl)methyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide
CID 38044163
N-(2,5-dimethylphenyl)-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
CID 33217310
4-ethyl-5-methyl-N-[3-(N-methylanilino)propyl]thiophene-2-carboxamide
CID 37315774
N-[3-(N-methylanilino)propyl]benzamide
CID 18110891

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[4-(N-methylanilino)butyl]thiophene-2-carboxamide?
The IUPAC name of 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[4-(N-methylanilino)butyl]thiophene-2-carboxamide (CID 60566245) is 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[4-(N-methylanilino)butyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[4-(N-methylanilino)butyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[4-(N-methylanilino)butyl]thiophene-2-carboxamide is Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)NCCCCN(C)c1ccccc1.
What is the InChIKey of 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[4-(N-methylanilino)butyl]thiophene-2-carboxamide?
The InChIKey is QJCPUBJULVVJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-16-15-18(24-21(27)22(2,3)4)28-19(16)20(26)23-13-9-10-14-25(5)17-11-7-6-8-12-17/h6-8,11-12,15H,9-10,13-14H2,1-5H3,(H,23,26)(H,24,27).
What are the key properties of 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[4-(N-methylanilino)butyl]thiophene-2-carboxamide?
5-(2,2-dimethylpropanoylamino)-3-methyl-N-[4-(N-methylanilino)butyl]thiophene-2-carboxamide has a molecular weight of 401.58 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[4-(N-methylanilino)butyl]thiophene-2-carboxamide is sourced from PubChem (CID 60566245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).