N-(6-octoxy-3-pyridinyl)-4-pyridin-3-yl-1,3-thiazol-2-amine

C21H26N4OS — CID 58791543

IUPACN-(6-octoxy-3-pyridinyl)-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3cccnc3)cs2)cn1
InChIInChI=1S/C21H26N4OS/c1-2-3-4-5-6-7-13-26-20-11-10-18(15-23-20)24-21-25-19(16-27-21)17-9-8-12-22-14-17/h8-12,14-16H,2-7,13H2,1H3,(H,24,25)
InChIKeyPIHYZDPVFGXGAO-UHFFFAOYSA-N
MW382.53 g/mol
LogP6.08
Rot. Bonds11

About N-(6-octoxy-3-pyridinyl)-4-pyridin-3-yl-1,3-thiazol-2-amine

N-(6-octoxy-3-pyridinyl)-4-pyridin-3-yl-1,3-thiazol-2-amine (PubChem CID 58791543) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is N-(6-octoxy-3-pyridinyl)-4-pyridin-3-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(6-octoxy-3-pyridinyl)-4-pyridin-3-yl-1,3-thiazol-2-amine
PubChem CID58791543
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC NameN-(6-octoxy-3-pyridinyl)-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3cccnc3)cs2)cn1
InChIInChI=1S/C21H26N4OS/c1-2-3-4-5-6-7-13-26-20-11-10-18(15-23-20)24-21-25-19(16-27-21)17-9-8-12-22-14-17/h8-12,14-16H,2-7,13H2,1H3,(H,24,25)
InChIKeyPIHYZDPVFGXGAO-UHFFFAOYSA-N
XLogP6.08
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-(6-octoxy-3-pyridinyl)-4-pyridin-3-yl-1,3-thiazol-2-amine?
The IUPAC name of N-(6-octoxy-3-pyridinyl)-4-pyridin-3-yl-1,3-thiazol-2-amine (CID 58791543) is N-(6-octoxy-3-pyridinyl)-4-pyridin-3-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-(6-octoxy-3-pyridinyl)-4-pyridin-3-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-(6-octoxy-3-pyridinyl)-4-pyridin-3-yl-1,3-thiazol-2-amine is CCCCCCCCOc1ccc(Nc2nc(-c3cccnc3)cs2)cn1.
What is the InChIKey of N-(6-octoxy-3-pyridinyl)-4-pyridin-3-yl-1,3-thiazol-2-amine?
The InChIKey is PIHYZDPVFGXGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-2-3-4-5-6-7-13-26-20-11-10-18(15-23-20)24-21-25-19(16-27-21)17-9-8-12-22-14-17/h8-12,14-16H,2-7,13H2,1H3,(H,24,25).
What are the key properties of N-(6-octoxy-3-pyridinyl)-4-pyridin-3-yl-1,3-thiazol-2-amine?
N-(6-octoxy-3-pyridinyl)-4-pyridin-3-yl-1,3-thiazol-2-amine has a molecular weight of 382.53 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-octoxy-3-pyridinyl)-4-pyridin-3-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 58791543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).