N-[3-[[cyclopropyl(2-phenylbutanoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide

C27H31N3O2S — CID 42817212

IUPACN-[3-[[cyclopropyl(2-phenylbutanoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide
SMILESCCC(C(=O)N(Cc1cc(NC(=O)c2cccs2)ccc1N(C)C)C1CC1)c1ccccc1
InChIInChI=1S/C27H31N3O2S/c1-4-23(19-9-6-5-7-10-19)27(32)30(22-13-14-22)18-20-17-21(12-15-24(20)29(2)3)28-26(31)25-11-8-16-33-25/h5-12,15-17,22-23H,4,13-14,18H2,1-3H3,(H,28,31)
InChIKeyIEEICFIPIIDKBW-UHFFFAOYSA-N
MW461.63 g/mol
LogP5.75
Rot. Bonds9

About N-[3-[[cyclopropyl(2-phenylbutanoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide

N-[3-[[cyclopropyl(2-phenylbutanoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide (PubChem CID 42817212) has the molecular formula C27H31N3O2S and a molecular weight of 461.63 g/mol. Its IUPAC name is N-[3-[[cyclopropyl(2-phenylbutanoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[cyclopropyl(2-phenylbutanoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide
PubChem CID42817212
Molecular FormulaC27H31N3O2S
Molecular Weight461.63 g/mol
Exact Mass461.21
IUPAC NameN-[3-[[cyclopropyl(2-phenylbutanoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide
SMILESCCC(C(=O)N(Cc1cc(NC(=O)c2cccs2)ccc1N(C)C)C1CC1)c1ccccc1
InChIInChI=1S/C27H31N3O2S/c1-4-23(19-9-6-5-7-10-19)27(32)30(22-13-14-22)18-20-17-21(12-15-24(20)29(2)3)28-26(31)25-11-8-16-33-25/h5-12,15-17,22-23H,4,13-14,18H2,1-3H3,(H,28,31)
InChIKeyIEEICFIPIIDKBW-UHFFFAOYSA-N
XLogP5.75
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 55.75
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

2-chloro-N-[3-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide
CID 93128986
(2S)-N-cyclopropyl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-phenylbutanamide
CID 93128996
N-[3-[[cyclopropylmethyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
CID 93129464
(2R)-N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-2-phenylbutanamide
CID 93129513
N-[3-[[cyclohexyl(thiophene-2-carbonyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 42817045
(2S)-N-(oxan-4-yl)-2-phenyl-N-(thiophen-2-ylmethyl)butanamide
CID 99873303
N-[4-(dimethylamino)-3-[[3-methylbutan-2-yl(2-phenylbutanoyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 46138720
N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 93129419
N-[3-[[[(2R)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide
CID 93128215
(2R)-N-[[2-(dimethylamino)-5-(2-methylpropanoylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]-2-phenylbutanamide
CID 93129407
N-[3-(diethylcarbamoyl)-4-(dimethylamino)phenyl]thiophene-2-carboxamide
CID 811745
N-[(2S)-butan-2-yl]-N-[[5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)phenyl]methyl]thiophene-2-carboxamide
CID 93128947

Frequently Asked Questions

What is the IUPAC name of N-[3-[[cyclopropyl(2-phenylbutanoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[cyclopropyl(2-phenylbutanoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide (CID 42817212) is N-[3-[[cyclopropyl(2-phenylbutanoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[cyclopropyl(2-phenylbutanoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[cyclopropyl(2-phenylbutanoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide is CCC(C(=O)N(Cc1cc(NC(=O)c2cccs2)ccc1N(C)C)C1CC1)c1ccccc1.
What is the InChIKey of N-[3-[[cyclopropyl(2-phenylbutanoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide?
The InChIKey is IEEICFIPIIDKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2S/c1-4-23(19-9-6-5-7-10-19)27(32)30(22-13-14-22)18-20-17-21(12-15-24(20)29(2)3)28-26(31)25-11-8-16-33-25/h5-12,15-17,22-23H,4,13-14,18H2,1-3H3,(H,28,31).
What are the key properties of N-[3-[[cyclopropyl(2-phenylbutanoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide?
N-[3-[[cyclopropyl(2-phenylbutanoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide has a molecular weight of 461.63 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[cyclopropyl(2-phenylbutanoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 42817212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).