N-[3-[[[(2R)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide

C26H31N3O3S — CID 93128215

IUPACN-[3-[[[(2R)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide
SMILESCC[C@@H](C)N(Cc1cc(NC(=O)c2cccs2)ccc1N(C)C)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C26H31N3O3S/c1-6-18(2)29(26(31)19-9-12-22(32-5)13-10-19)17-20-16-21(11-14-23(20)28(3)4)27-25(30)24-8-7-15-33-24/h7-16,18H,6,17H2,1-5H3,(H,27,30)/t18-/m1/s1
InChIKeyDGKHEAYEAMHEAI-GOSISDBHSA-N
MW465.62 g/mol
LogP5.52
Rot. Bonds9

About N-[3-[[[(2R)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide

N-[3-[[[(2R)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide (PubChem CID 93128215) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is N-[3-[[[(2R)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[(2R)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide
PubChem CID93128215
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC NameN-[3-[[[(2R)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide
SMILESCC[C@@H](C)N(Cc1cc(NC(=O)c2cccs2)ccc1N(C)C)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C26H31N3O3S/c1-6-18(2)29(26(31)19-9-12-22(32-5)13-10-19)17-20-16-21(11-14-23(20)28(3)4)27-25(30)24-8-7-15-33-24/h7-16,18H,6,17H2,1-5H3,(H,27,30)/t18-/m1/s1
InChIKeyDGKHEAYEAMHEAI-GOSISDBHSA-N
XLogP5.52
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 55.52
H-Bond Donors ≤ 51
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-[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]-2-chlorobenzamide
CID 93128214
N-[(2S)-butan-2-yl]-N-[[5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)phenyl]methyl]thiophene-2-carboxamide
CID 93128947
N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-4-methoxy-N-(3-methylbutan-2-yl)benzamide
CID 42816979
N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide
CID 93128295
N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-methoxy-N-propan-2-ylbenzamide
CID 42816381
N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-4-methoxybenzamide
CID 93019418
N-[3-(diethylcarbamoyl)-4-(dimethylamino)phenyl]thiophene-2-carboxamide
CID 811745
N-[4-[(4-methoxybenzoyl)amino]-2-methylphenyl]thiophene-2-carboxamide
CID 9324777
N-[3-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]thiophene-2-carboxamide
CID 31518535
N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl]thiophene-2-carboxamide
CID 46138548
N-[3-[[cyclopropyl(2-phenylbutanoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide
CID 42817212
N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)carbamoylamino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 46111251

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(2R)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[[(2R)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide (CID 93128215) is N-[3-[[[(2R)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[[(2R)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[[(2R)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide is CC[C@@H](C)N(Cc1cc(NC(=O)c2cccs2)ccc1N(C)C)C(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[3-[[[(2R)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide?
The InChIKey is DGKHEAYEAMHEAI-GOSISDBHSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-6-18(2)29(26(31)19-9-12-22(32-5)13-10-19)17-20-16-21(11-14-23(20)28(3)4)27-25(30)24-8-7-15-33-24/h7-16,18H,6,17H2,1-5H3,(H,27,30)/t18-/m1/s1.
What are the key properties of N-[3-[[[(2R)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide?
N-[3-[[[(2R)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide has a molecular weight of 465.62 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(2R)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 93128215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).