N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(4-phenylthiophen-2-yl)methyl]pyrrole-3-carboxamide

C26H27N3OS — CID 90280109

IUPACN-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(4-phenylthiophen-2-yl)methyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1cc(-c2ccccc2)cs1
InChIInChI=1S/C26H27N3OS/c1-18-12-25(26(30)28-15-21-10-8-20(14-27)9-11-21)19(2)29(18)16-24-13-23(17-31-24)22-6-4-3-5-7-22/h3-13,17H,14-16,27H2,1-2H3,(H,28,30)
InChIKeyWZOQSONUCUVTNE-UHFFFAOYSA-N
MW429.59 g/mol
LogP5.27
Rot. Bonds7

About N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(4-phenylthiophen-2-yl)methyl]pyrrole-3-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(4-phenylthiophen-2-yl)methyl]pyrrole-3-carboxamide (PubChem CID 90280109) has the molecular formula C26H27N3OS and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(4-phenylthiophen-2-yl)methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(4-phenylthiophen-2-yl)methyl]pyrrole-3-carboxamide
PubChem CID90280109
Molecular FormulaC26H27N3OS
Molecular Weight429.59 g/mol
Exact Mass429.19
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(4-phenylthiophen-2-yl)methyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1cc(-c2ccccc2)cs1
InChIInChI=1S/C26H27N3OS/c1-18-12-25(26(30)28-15-21-10-8-20(14-27)9-11-21)19(2)29(18)16-24-13-23(17-31-24)22-6-4-3-5-7-22/h3-13,17H,14-16,27H2,1-2H3,(H,28,30)
InChIKeyWZOQSONUCUVTNE-UHFFFAOYSA-N
XLogP5.27
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(4-phenylthiophen-2-yl)methyl]pyrrole-3-carboxamide with MolForge

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Related Compounds

N-(2-(2-Methylindol-3-yl)ethyl)-2-thienylcarboxamide
CID 588963
5-(2-methyl-1h-indol-1-yl)-N-propylthiophene-2-carboxamide
CID 44481106
N-(4-chlorophenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)-3-pyrrolecarboxamide
CID 2742285
N-(3,5-dimethylphenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)-3-pyrrolecarboxamide
CID 2742292
3-methyl-2-(4-methylphenyl)-N-(thiophen-2-ylmethyl)quinoline-4-carboxamide
CID 1011328
N-{3-[butyl(methyl)amino]propyl}-2-thien-2-ylquinoline-4-carboxamide
CID 22422668
N-[3-(dimethylamino)propyl]-2-(thiophen-2-yl)quinoline-4-carboxamide
CID 2090061
N-[4-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 2102349
N-[(1,2-dimethylindol-5-yl)methyl]thiophene-2-carboxamide
CID 3245460
(3-Dimethylaminomethyl-5H,11H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-yl)-(4-thiophen-2-yl-phenyl)-methanone
CID 22405325
N-(2-pyrrolidin-1-ylethyl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 42749430
N-Benzyl-6-(thiophen-2-YL)pyridine-3-carboxamide
CID 54760394

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(4-phenylthiophen-2-yl)methyl]pyrrole-3-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(4-phenylthiophen-2-yl)methyl]pyrrole-3-carboxamide (CID 90280109) is N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(4-phenylthiophen-2-yl)methyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(4-phenylthiophen-2-yl)methyl]pyrrole-3-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(4-phenylthiophen-2-yl)methyl]pyrrole-3-carboxamide is Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1cc(-c2ccccc2)cs1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(4-phenylthiophen-2-yl)methyl]pyrrole-3-carboxamide?
The InChIKey is WZOQSONUCUVTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3OS/c1-18-12-25(26(30)28-15-21-10-8-20(14-27)9-11-21)19(2)29(18)16-24-13-23(17-31-24)22-6-4-3-5-7-22/h3-13,17H,14-16,27H2,1-2H3,(H,28,30).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(4-phenylthiophen-2-yl)methyl]pyrrole-3-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(4-phenylthiophen-2-yl)methyl]pyrrole-3-carboxamide has a molecular weight of 429.59 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(4-phenylthiophen-2-yl)methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 90280109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).