2-[2-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]-1,3-benzothiazol-6-yl]pyridazin-3-one

C20H23N5OS — CID 42630823

IUPAC2-[2-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]-1,3-benzothiazol-6-yl]pyridazin-3-one
SMILESO=c1cccnn1-c1ccc2nc(N3CC[C@@H](N4CCCCC4)C3)sc2c1
InChIInChI=1S/C20H23N5OS/c26-19-5-4-9-21-25(19)15-6-7-17-18(13-15)27-20(22-17)24-12-8-16(14-24)23-10-2-1-3-11-23/h4-7,9,13,16H,1-3,8,10-12,14H2/t16-/m1/s1
InChIKeyWMEBAKGEWNSXBC-MRXNPFEDSA-N
MW381.51 g/mol
LogP2.91
Rot. Bonds3

About 2-[2-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]-1,3-benzothiazol-6-yl]pyridazin-3-one

2-[2-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]-1,3-benzothiazol-6-yl]pyridazin-3-one (PubChem CID 42630823) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 2-[2-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]-1,3-benzothiazol-6-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]-1,3-benzothiazol-6-yl]pyridazin-3-one
PubChem CID42630823
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name2-[2-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]-1,3-benzothiazol-6-yl]pyridazin-3-one
SMILESO=c1cccnn1-c1ccc2nc(N3CC[C@@H](N4CCCCC4)C3)sc2c1
InChIInChI=1S/C20H23N5OS/c26-19-5-4-9-21-25(19)15-6-7-17-18(13-15)27-20(22-17)24-12-8-16(14-24)23-10-2-1-3-11-23/h4-7,9,13,16H,1-3,8,10-12,14H2/t16-/m1/s1
InChIKeyWMEBAKGEWNSXBC-MRXNPFEDSA-N
XLogP2.91
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]-1,3-benzothiazol-6-yl]pyridazin-3-one?
The IUPAC name of 2-[2-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]-1,3-benzothiazol-6-yl]pyridazin-3-one (CID 42630823) is 2-[2-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]-1,3-benzothiazol-6-yl]pyridazin-3-one.
What is the SMILES notation for 2-[2-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]-1,3-benzothiazol-6-yl]pyridazin-3-one?
The canonical SMILES for 2-[2-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]-1,3-benzothiazol-6-yl]pyridazin-3-one is O=c1cccnn1-c1ccc2nc(N3CC[C@@H](N4CCCCC4)C3)sc2c1.
What is the InChIKey of 2-[2-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]-1,3-benzothiazol-6-yl]pyridazin-3-one?
The InChIKey is WMEBAKGEWNSXBC-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23N5OS/c26-19-5-4-9-21-25(19)15-6-7-17-18(13-15)27-20(22-17)24-12-8-16(14-24)23-10-2-1-3-11-23/h4-7,9,13,16H,1-3,8,10-12,14H2/t16-/m1/s1.
What are the key properties of 2-[2-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]-1,3-benzothiazol-6-yl]pyridazin-3-one?
2-[2-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]-1,3-benzothiazol-6-yl]pyridazin-3-one has a molecular weight of 381.51 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]-1,3-benzothiazol-6-yl]pyridazin-3-one is sourced from PubChem (CID 42630823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).