N-(4-aminothiophen-3-yl)-5-[[2-(dimethylamino)ethyl-[2-(4-phenylphenyl)ethylcarbamoyl]amino]methyl]pyridine-2-carboxamide

C30H34N6O2S — CID 67054223

IUPACN-(4-aminothiophen-3-yl)-5-[[2-(dimethylamino)ethyl-[2-(4-phenylphenyl)ethylcarbamoyl]amino]methyl]pyridine-2-carboxamide
SMILESCN(C)CCN(Cc1ccc(C(=O)Nc2cscc2N)nc1)C(=O)NCCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H34N6O2S/c1-35(2)16-17-36(19-23-10-13-27(33-18-23)29(37)34-28-21-39-20-26(28)31)30(38)32-15-14-22-8-11-25(12-9-22)24-6-4-3-5-7-24/h3-13,18,20-21H,14-17,19,31H2,1-2H3,(H,32,38)(H,34,37)
InChIKeyOKFXWXITNISKAQ-UHFFFAOYSA-N
MW542.71 g/mol
LogP4.96
Rot. Bonds11

About N-(4-aminothiophen-3-yl)-5-[[2-(dimethylamino)ethyl-[2-(4-phenylphenyl)ethylcarbamoyl]amino]methyl]pyridine-2-carboxamide

N-(4-aminothiophen-3-yl)-5-[[2-(dimethylamino)ethyl-[2-(4-phenylphenyl)ethylcarbamoyl]amino]methyl]pyridine-2-carboxamide (PubChem CID 67054223) has the molecular formula C30H34N6O2S and a molecular weight of 542.71 g/mol. Its IUPAC name is N-(4-aminothiophen-3-yl)-5-[[2-(dimethylamino)ethyl-[2-(4-phenylphenyl)ethylcarbamoyl]amino]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminothiophen-3-yl)-5-[[2-(dimethylamino)ethyl-[2-(4-phenylphenyl)ethylcarbamoyl]amino]methyl]pyridine-2-carboxamide
PubChem CID67054223
Molecular FormulaC30H34N6O2S
Molecular Weight542.71 g/mol
Exact Mass542.25
IUPAC NameN-(4-aminothiophen-3-yl)-5-[[2-(dimethylamino)ethyl-[2-(4-phenylphenyl)ethylcarbamoyl]amino]methyl]pyridine-2-carboxamide
SMILESCN(C)CCN(Cc1ccc(C(=O)Nc2cscc2N)nc1)C(=O)NCCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H34N6O2S/c1-35(2)16-17-36(19-23-10-13-27(33-18-23)29(37)34-28-21-39-20-26(28)31)30(38)32-15-14-22-8-11-25(12-9-22)24-6-4-3-5-7-24/h3-13,18,20-21H,14-17,19,31H2,1-2H3,(H,32,38)(H,34,37)
InChIKeyOKFXWXITNISKAQ-UHFFFAOYSA-N
XLogP4.96
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.71
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminothiophen-3-yl)-5-[[2-(dimethylamino)ethyl-[2-(4-phenylphenyl)ethylcarbamoyl]amino]methyl]pyridine-2-carboxamide?
The IUPAC name of N-(4-aminothiophen-3-yl)-5-[[2-(dimethylamino)ethyl-[2-(4-phenylphenyl)ethylcarbamoyl]amino]methyl]pyridine-2-carboxamide (CID 67054223) is N-(4-aminothiophen-3-yl)-5-[[2-(dimethylamino)ethyl-[2-(4-phenylphenyl)ethylcarbamoyl]amino]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-(4-aminothiophen-3-yl)-5-[[2-(dimethylamino)ethyl-[2-(4-phenylphenyl)ethylcarbamoyl]amino]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-(4-aminothiophen-3-yl)-5-[[2-(dimethylamino)ethyl-[2-(4-phenylphenyl)ethylcarbamoyl]amino]methyl]pyridine-2-carboxamide is CN(C)CCN(Cc1ccc(C(=O)Nc2cscc2N)nc1)C(=O)NCCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-(4-aminothiophen-3-yl)-5-[[2-(dimethylamino)ethyl-[2-(4-phenylphenyl)ethylcarbamoyl]amino]methyl]pyridine-2-carboxamide?
The InChIKey is OKFXWXITNISKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O2S/c1-35(2)16-17-36(19-23-10-13-27(33-18-23)29(37)34-28-21-39-20-26(28)31)30(38)32-15-14-22-8-11-25(12-9-22)24-6-4-3-5-7-24/h3-13,18,20-21H,14-17,19,31H2,1-2H3,(H,32,38)(H,34,37).
What are the key properties of N-(4-aminothiophen-3-yl)-5-[[2-(dimethylamino)ethyl-[2-(4-phenylphenyl)ethylcarbamoyl]amino]methyl]pyridine-2-carboxamide?
N-(4-aminothiophen-3-yl)-5-[[2-(dimethylamino)ethyl-[2-(4-phenylphenyl)ethylcarbamoyl]amino]methyl]pyridine-2-carboxamide has a molecular weight of 542.71 g/mol, XLogP of 4.96, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminothiophen-3-yl)-5-[[2-(dimethylamino)ethyl-[2-(4-phenylphenyl)ethylcarbamoyl]amino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 67054223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).