N-[[5-(tert-butylcarbamoylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide

C22H32N4O3S — CID 46137705

IUPACN-[[5-(tert-butylcarbamoylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
SMILESCOCCN(Cc1cc(NC(=O)NC(C)(C)C)ccc1N(C)C)C(=O)c1cccs1
InChIInChI=1S/C22H32N4O3S/c1-22(2,3)24-21(28)23-17-9-10-18(25(4)5)16(14-17)15-26(11-12-29-6)20(27)19-8-7-13-30-19/h7-10,13-14H,11-12,15H2,1-6H3,(H2,23,24,28)
InChIKeyXMXOGWNOORZGJN-UHFFFAOYSA-N
MW432.59 g/mol
LogP4.02
Rot. Bonds8

About N-[[5-(tert-butylcarbamoylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide

N-[[5-(tert-butylcarbamoylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide (PubChem CID 46137705) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is N-[[5-(tert-butylcarbamoylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(tert-butylcarbamoylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
PubChem CID46137705
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC NameN-[[5-(tert-butylcarbamoylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
SMILESCOCCN(Cc1cc(NC(=O)NC(C)(C)C)ccc1N(C)C)C(=O)c1cccs1
InChIInChI=1S/C22H32N4O3S/c1-22(2,3)24-21(28)23-17-9-10-18(25(4)5)16(14-17)15-26(11-12-29-6)20(27)19-8-7-13-30-19/h7-10,13-14H,11-12,15H2,1-6H3,(H2,23,24,28)
InChIKeyXMXOGWNOORZGJN-UHFFFAOYSA-N
XLogP4.02
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]thiophene-2-carboxamide
CID 42817460
N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)carbamoylamino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 46111251
N-[[2-(dimethylamino)-5-(2-methylpropanoylamino)phenyl]methyl]-N-(2-methoxyethyl)-2,2-dimethylpropanamide
CID 42816914
N-[[2-(dimethylamino)-5-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 46111224
N-[[2-(dimethylamino)-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 46111147
N-(2-methoxyethyl)-N-prop-2-enylthiophene-2-carboxamide
CID 103340492
N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
CID 42815654
2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)benzamide
CID 46138326
N-[3-(diethylcarbamoyl)-4-(dimethylamino)phenyl]thiophene-2-carboxamide
CID 811745
N-[4-(dimethylamino)-3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]thiophene-2-carboxamide
CID 42817220
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-propyl-2-thiophen-2-ylacetamide
CID 42816724
N-[[2-(dimethylamino)-5-[(4-nitrobenzoyl)amino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 46111062

Frequently Asked Questions

What is the IUPAC name of N-[[5-(tert-butylcarbamoylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide?
The IUPAC name of N-[[5-(tert-butylcarbamoylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide (CID 46137705) is N-[[5-(tert-butylcarbamoylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[[5-(tert-butylcarbamoylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[[5-(tert-butylcarbamoylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide is COCCN(Cc1cc(NC(=O)NC(C)(C)C)ccc1N(C)C)C(=O)c1cccs1.
What is the InChIKey of N-[[5-(tert-butylcarbamoylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide?
The InChIKey is XMXOGWNOORZGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-22(2,3)24-21(28)23-17-9-10-18(25(4)5)16(14-17)15-26(11-12-29-6)20(27)19-8-7-13-30-19/h7-10,13-14H,11-12,15H2,1-6H3,(H2,23,24,28).
What are the key properties of N-[[5-(tert-butylcarbamoylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide?
N-[[5-(tert-butylcarbamoylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide has a molecular weight of 432.59 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(tert-butylcarbamoylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide is sourced from PubChem (CID 46137705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).