6-cyclopropyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one

C21H28N4OS — CID 126865400

IUPAC6-cyclopropyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one
SMILESO=c1ccc(C2CC2)nn1CC1CCN(Cc2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C21H28N4OS/c26-21-8-7-17(16-5-6-16)23-25(21)13-15-9-11-24(12-10-15)14-20-22-18-3-1-2-4-19(18)27-20/h7-8,15-16H,1-6,9-14H2
InChIKeyYUGWFQCHKHKWJO-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.37
Rot. Bonds5

About 6-cyclopropyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one

6-cyclopropyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one (PubChem CID 126865400) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 6-cyclopropyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-cyclopropyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one
PubChem CID126865400
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name6-cyclopropyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one
SMILESO=c1ccc(C2CC2)nn1CC1CCN(Cc2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C21H28N4OS/c26-21-8-7-17(16-5-6-16)23-25(21)13-15-9-11-24(12-10-15)14-20-22-18-3-1-2-4-19(18)27-20/h7-8,15-16H,1-6,9-14H2
InChIKeyYUGWFQCHKHKWJO-UHFFFAOYSA-N
XLogP3.37
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-cyclopropyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one (CID 126865400) is 6-cyclopropyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-cyclopropyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-cyclopropyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one is O=c1ccc(C2CC2)nn1CC1CCN(Cc2nc3c(s2)CCCC3)CC1.
What is the InChIKey of 6-cyclopropyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one?
The InChIKey is YUGWFQCHKHKWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c26-21-8-7-17(16-5-6-16)23-25(21)13-15-9-11-24(12-10-15)14-20-22-18-3-1-2-4-19(18)27-20/h7-8,15-16H,1-6,9-14H2.
What are the key properties of 6-cyclopropyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one?
6-cyclopropyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one has a molecular weight of 384.55 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126865400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).