4-[2-[2-(dimethylamino)ethylamino]ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide

C30H30N6O2S — CID 58101458

IUPAC4-[2-[2-(dimethylamino)ethylamino]ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide
SMILESCN(C)CCNCCOc1cc(C(=O)Nc2ccccc2-c2nc3cccnc3s2)nc(-c2ccccc2)c1
InChIInChI=1S/C30H30N6O2S/c1-36(2)17-15-31-16-18-38-22-19-26(21-9-4-3-5-10-21)33-27(20-22)28(37)34-24-12-7-6-11-23(24)29-35-25-13-8-14-32-30(25)39-29/h3-14,19-20,31H,15-18H2,1-2H3,(H,34,37)
InChIKeyNKDKZGKKBZUUQY-UHFFFAOYSA-N
MW538.68 g/mol
LogP5.20
Rot. Bonds11

About 4-[2-[2-(dimethylamino)ethylamino]ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide

4-[2-[2-(dimethylamino)ethylamino]ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide (PubChem CID 58101458) has the molecular formula C30H30N6O2S and a molecular weight of 538.68 g/mol. Its IUPAC name is 4-[2-[2-(dimethylamino)ethylamino]ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[2-(dimethylamino)ethylamino]ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide
PubChem CID58101458
Molecular FormulaC30H30N6O2S
Molecular Weight538.68 g/mol
Exact Mass538.22
IUPAC Name4-[2-[2-(dimethylamino)ethylamino]ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide
SMILESCN(C)CCNCCOc1cc(C(=O)Nc2ccccc2-c2nc3cccnc3s2)nc(-c2ccccc2)c1
InChIInChI=1S/C30H30N6O2S/c1-36(2)17-15-31-16-18-38-22-19-26(21-9-4-3-5-10-21)33-27(20-22)28(37)34-24-12-7-6-11-23(24)29-35-25-13-8-14-32-30(25)39-29/h3-14,19-20,31H,15-18H2,1-2H3,(H,34,37)
InChIKeyNKDKZGKKBZUUQY-UHFFFAOYSA-N
XLogP5.20
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(dimethylamino)ethylamino]ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide?
The IUPAC name of 4-[2-[2-(dimethylamino)ethylamino]ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide (CID 58101458) is 4-[2-[2-(dimethylamino)ethylamino]ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[2-[2-(dimethylamino)ethylamino]ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[2-[2-(dimethylamino)ethylamino]ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide is CN(C)CCNCCOc1cc(C(=O)Nc2ccccc2-c2nc3cccnc3s2)nc(-c2ccccc2)c1.
What is the InChIKey of 4-[2-[2-(dimethylamino)ethylamino]ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide?
The InChIKey is NKDKZGKKBZUUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O2S/c1-36(2)17-15-31-16-18-38-22-19-26(21-9-4-3-5-10-21)33-27(20-22)28(37)34-24-12-7-6-11-23(24)29-35-25-13-8-14-32-30(25)39-29/h3-14,19-20,31H,15-18H2,1-2H3,(H,34,37).
What are the key properties of 4-[2-[2-(dimethylamino)ethylamino]ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide?
4-[2-[2-(dimethylamino)ethylamino]ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide has a molecular weight of 538.68 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(dimethylamino)ethylamino]ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 58101458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).