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

C18H21N3OS — CID 166128150

IUPAC(3Z)-3-(5-methyl-6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol
SMILESC=C/C=C(\C(=C)O)c1cc2c(C)c(C3CCNCC3)sc2nn1
InChIInChI=1S/C18H21N3OS/c1-4-5-14(12(3)22)16-10-15-11(2)17(23-18(15)21-20-16)13-6-8-19-9-7-13/h4-5,10,13,19,22H,1,3,6-9H2,2H3/b14-5+
InChIKeyTVAAQKSTUPRDIJ-LHHJGKSTSA-N
MW327.45 g/mol
LogP4.11
Rot. Bonds4

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

(3Z)-3-(5-methyl-6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol (PubChem CID 166128150) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is (3Z)-3-(5-methyl-6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol.

Molecular Properties

Compound Name(3Z)-3-(5-methyl-6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol
PubChem CID166128150
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name(3Z)-3-(5-methyl-6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol
SMILESC=C/C=C(\C(=C)O)c1cc2c(C)c(C3CCNCC3)sc2nn1
InChIInChI=1S/C18H21N3OS/c1-4-5-14(12(3)22)16-10-15-11(2)17(23-18(15)21-20-16)13-6-8-19-9-7-13/h4-5,10,13,19,22H,1,3,6-9H2,2H3/b14-5+
InChIKeyTVAAQKSTUPRDIJ-LHHJGKSTSA-N
XLogP4.11
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.11
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

(3-Phenylpyrrolidin-1-yl)-(3,4,5-trimethylthieno[2,3-c]pyridazin-6-yl)methanol
CID 123367698
(5-Amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-phenylpiperidin-1-yl)methanol
CID 126496377
(5-Amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(4-phenylpiperidin-1-yl)methanol
CID 134502880
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-[6-Methyl-5-(methylaminomethyl)thieno[2,3-c]pyridazin-3-yl]phenol
CID 166128108
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
2-(6-Piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)phenol
CID 166128202
2-(4-Methyl-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl)phenol
CID 166128242
2-[6-[(3S)-pyrrolidin-3-yl]thieno[2,3-c]pyridazin-3-yl]phenol
CID 170350056
2-(5-Methyl-6-piperazin-1-ylthieno[2,3-c]pyridazin-3-yl)phenol
CID 170350073

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(5-methyl-6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol?
The IUPAC name of (3Z)-3-(5-methyl-6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol (CID 166128150) is (3Z)-3-(5-methyl-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-(5-methyl-6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol?
The canonical SMILES for (3Z)-3-(5-methyl-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)c1cc2c(C)c(C3CCNCC3)sc2nn1.
What is the InChIKey of (3Z)-3-(5-methyl-6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol?
The InChIKey is TVAAQKSTUPRDIJ-LHHJGKSTSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-4-5-14(12(3)22)16-10-15-11(2)17(23-18(15)21-20-16)13-6-8-19-9-7-13/h4-5,10,13,19,22H,1,3,6-9H2,2H3/b14-5+.
What are the key properties of (3Z)-3-(5-methyl-6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol?
(3Z)-3-(5-methyl-6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol has a molecular weight of 327.45 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(5-methyl-6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol is sourced from PubChem (CID 166128150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).