2-N-(2-aminophenyl)-5-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]pyridine-2,5-dicarboxamide

C27H21N7O2S — CID 44572491

IUPAC2-N-(2-aminophenyl)-5-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]pyridine-2,5-dicarboxamide
SMILESNc1ccccc1NC(=O)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)cn1
InChIInChI=1S/C27H21N7O2S/c28-21-8-1-2-9-22(21)34-26(36)23-11-10-18(15-30-23)25(35)32-19-6-3-7-20(13-19)33-27-31-16-24(37-27)17-5-4-12-29-14-17/h1-16H,28H2,(H,31,33)(H,32,35)(H,34,36)
InChIKeyCOKPSJDRWXOYAG-UHFFFAOYSA-N
MW507.58 g/mol
LogP5.43
Rot. Bonds7

About 2-N-(2-aminophenyl)-5-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]pyridine-2,5-dicarboxamide

2-N-(2-aminophenyl)-5-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]pyridine-2,5-dicarboxamide (PubChem CID 44572491) has the molecular formula C27H21N7O2S and a molecular weight of 507.58 g/mol. Its IUPAC name is 2-N-(2-aminophenyl)-5-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]pyridine-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-(2-aminophenyl)-5-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]pyridine-2,5-dicarboxamide
PubChem CID44572491
Molecular FormulaC27H21N7O2S
Molecular Weight507.58 g/mol
Exact Mass507.15
IUPAC Name2-N-(2-aminophenyl)-5-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]pyridine-2,5-dicarboxamide
SMILESNc1ccccc1NC(=O)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)cn1
InChIInChI=1S/C27H21N7O2S/c28-21-8-1-2-9-22(21)34-26(36)23-11-10-18(15-30-23)25(35)32-19-6-3-7-20(13-19)33-27-31-16-24(37-27)17-5-4-12-29-14-17/h1-16H,28H2,(H,31,33)(H,32,35)(H,34,36)
InChIKeyCOKPSJDRWXOYAG-UHFFFAOYSA-N
XLogP5.43
TPSA134.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.58
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-aminophenyl)-5-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]pyridine-2,5-dicarboxamide?
The IUPAC name of 2-N-(2-aminophenyl)-5-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]pyridine-2,5-dicarboxamide (CID 44572491) is 2-N-(2-aminophenyl)-5-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]pyridine-2,5-dicarboxamide.
What is the SMILES notation for 2-N-(2-aminophenyl)-5-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]pyridine-2,5-dicarboxamide?
The canonical SMILES for 2-N-(2-aminophenyl)-5-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]pyridine-2,5-dicarboxamide is Nc1ccccc1NC(=O)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)cn1.
What is the InChIKey of 2-N-(2-aminophenyl)-5-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]pyridine-2,5-dicarboxamide?
The InChIKey is COKPSJDRWXOYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N7O2S/c28-21-8-1-2-9-22(21)34-26(36)23-11-10-18(15-30-23)25(35)32-19-6-3-7-20(13-19)33-27-31-16-24(37-27)17-5-4-12-29-14-17/h1-16H,28H2,(H,31,33)(H,32,35)(H,34,36).
What are the key properties of 2-N-(2-aminophenyl)-5-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]pyridine-2,5-dicarboxamide?
2-N-(2-aminophenyl)-5-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]pyridine-2,5-dicarboxamide has a molecular weight of 507.58 g/mol, XLogP of 5.43, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-aminophenyl)-5-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]pyridine-2,5-dicarboxamide is sourced from PubChem (CID 44572491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).