5-[5-(4-aminobutyl)-3-pyridinyl]-N-(4-morpholin-4-yl-2-pyridinyl)-1,3-thiazol-2-amine

C21H26N6OS — CID 70685325

IUPAC5-[5-(4-aminobutyl)-3-pyridinyl]-N-(4-morpholin-4-yl-2-pyridinyl)-1,3-thiazol-2-amine
SMILESNCCCCc1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1
InChIInChI=1S/C21H26N6OS/c22-5-2-1-3-16-11-17(14-23-13-16)19-15-25-21(29-19)26-20-12-18(4-6-24-20)27-7-9-28-10-8-27/h4,6,11-15H,1-3,5,7-10,22H2,(H,24,25,26)
InChIKeyFLWOVCZKXXWOJC-UHFFFAOYSA-N
MW410.55 g/mol
LogP3.46
Rot. Bonds8

About 5-[5-(4-aminobutyl)-3-pyridinyl]-N-(4-morpholin-4-yl-2-pyridinyl)-1,3-thiazol-2-amine

5-[5-(4-aminobutyl)-3-pyridinyl]-N-(4-morpholin-4-yl-2-pyridinyl)-1,3-thiazol-2-amine (PubChem CID 70685325) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is 5-[5-(4-aminobutyl)-3-pyridinyl]-N-(4-morpholin-4-yl-2-pyridinyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[5-(4-aminobutyl)-3-pyridinyl]-N-(4-morpholin-4-yl-2-pyridinyl)-1,3-thiazol-2-amine
PubChem CID70685325
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC Name5-[5-(4-aminobutyl)-3-pyridinyl]-N-(4-morpholin-4-yl-2-pyridinyl)-1,3-thiazol-2-amine
SMILESNCCCCc1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1
InChIInChI=1S/C21H26N6OS/c22-5-2-1-3-16-11-17(14-23-13-16)19-15-25-21(29-19)26-20-12-18(4-6-24-20)27-7-9-28-10-8-27/h4,6,11-15H,1-3,5,7-10,22H2,(H,24,25,26)
InChIKeyFLWOVCZKXXWOJC-UHFFFAOYSA-N
XLogP3.46
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 53.46
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 5-[5-(4-aminobutyl)-3-pyridinyl]-N-(4-morpholin-4-yl-2-pyridinyl)-1,3-thiazol-2-amine?
The IUPAC name of 5-[5-(4-aminobutyl)-3-pyridinyl]-N-(4-morpholin-4-yl-2-pyridinyl)-1,3-thiazol-2-amine (CID 70685325) is 5-[5-(4-aminobutyl)-3-pyridinyl]-N-(4-morpholin-4-yl-2-pyridinyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[5-(4-aminobutyl)-3-pyridinyl]-N-(4-morpholin-4-yl-2-pyridinyl)-1,3-thiazol-2-amine?
The canonical SMILES for 5-[5-(4-aminobutyl)-3-pyridinyl]-N-(4-morpholin-4-yl-2-pyridinyl)-1,3-thiazol-2-amine is NCCCCc1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1.
What is the InChIKey of 5-[5-(4-aminobutyl)-3-pyridinyl]-N-(4-morpholin-4-yl-2-pyridinyl)-1,3-thiazol-2-amine?
The InChIKey is FLWOVCZKXXWOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS/c22-5-2-1-3-16-11-17(14-23-13-16)19-15-25-21(29-19)26-20-12-18(4-6-24-20)27-7-9-28-10-8-27/h4,6,11-15H,1-3,5,7-10,22H2,(H,24,25,26).
What are the key properties of 5-[5-(4-aminobutyl)-3-pyridinyl]-N-(4-morpholin-4-yl-2-pyridinyl)-1,3-thiazol-2-amine?
5-[5-(4-aminobutyl)-3-pyridinyl]-N-(4-morpholin-4-yl-2-pyridinyl)-1,3-thiazol-2-amine has a molecular weight of 410.55 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-aminobutyl)-3-pyridinyl]-N-(4-morpholin-4-yl-2-pyridinyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 70685325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).