(3Z)-3-(6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol

C17H19N3OS — CID 170581979

IUPAC(3Z)-3-(6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol
SMILESC=C/C=C(\C(=C)O)c1cc2cc(C3CCNCC3)sc2nn1
InChIInChI=1S/C17H19N3OS/c1-3-4-14(11(2)21)15-9-13-10-16(22-17(13)20-19-15)12-5-7-18-8-6-12/h3-4,9-10,12,18,21H,1-2,5-8H2/b14-4+
InChIKeyISOMSOLORULNJU-LNKIKWGQSA-N
MW313.43 g/mol
LogP3.80
Rot. Bonds4

About (3Z)-3-(6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol

(3Z)-3-(6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol (PubChem CID 170581979) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is (3Z)-3-(6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol.

Molecular Properties

Compound Name(3Z)-3-(6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol
PubChem CID170581979
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name(3Z)-3-(6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol
SMILESC=C/C=C(\C(=C)O)c1cc2cc(C3CCNCC3)sc2nn1
InChIInChI=1S/C17H19N3OS/c1-3-4-14(11(2)21)15-9-13-10-16(22-17(13)20-19-15)12-5-7-18-8-6-12/h3-4,9-10,12,18,21H,1-2,5-8H2/b14-4+
InChIKeyISOMSOLORULNJU-LNKIKWGQSA-N
XLogP3.80
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(8-Thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl)phenol
CID 166127952
2-[6-(Azetidin-3-yl)thieno[2,3-c]pyridazin-3-yl]phenol
CID 166128071
2-(5-Methyl-6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)phenol
CID 166128109
(3Z)-3-[6-(azetidin-3-yl)thieno[2,3-c]pyridazin-3-yl]hexa-1,3,5-trien-2-ol
CID 166128114
(3Z)-3-(5-methyl-6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol
CID 166128150
2-(6-Piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)phenol
CID 166128202
2-[6-(2-Azaspiro[3.3]heptan-6-yl)thieno[2,3-c]pyridazin-3-yl]phenol
CID 170350008
2-[6-[(3S)-pyrrolidin-3-yl]thieno[2,3-c]pyridazin-3-yl]phenol
CID 170350056
2-(5-Cyclopropyl-6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)phenol
CID 170416949
3-[3-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile
CID 170581689
4-[3-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile
CID 170581697
2-[6-[(3R)-pyrrolidin-3-yl]thieno[2,3-c]pyridazin-3-yl]phenol
CID 170581767

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol?
The IUPAC name of (3Z)-3-(6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol (CID 170581979) is (3Z)-3-(6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol.
What is the SMILES notation for (3Z)-3-(6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol?
The canonical SMILES for (3Z)-3-(6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol is C=C/C=C(\C(=C)O)c1cc2cc(C3CCNCC3)sc2nn1.
What is the InChIKey of (3Z)-3-(6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol?
The InChIKey is ISOMSOLORULNJU-LNKIKWGQSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-3-4-14(11(2)21)15-9-13-10-16(22-17(13)20-19-15)12-5-7-18-8-6-12/h3-4,9-10,12,18,21H,1-2,5-8H2/b14-4+.
What are the key properties of (3Z)-3-(6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol?
(3Z)-3-(6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol has a molecular weight of 313.43 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol is sourced from PubChem (CID 170581979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).