2-[3-(4-benzylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]acetamide

C28H29N5O2S — CID 166429237

IUPAC2-[3-(4-benzylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]acetamide
SMILESO=C(Cn1nc(N2CCC(Cc3ccccc3)CC2)ccc1=O)NCc1cccc(-c2nccs2)c1
InChIInChI=1S/C28H29N5O2S/c34-26(30-19-23-7-4-8-24(18-23)28-29-13-16-36-28)20-33-27(35)10-9-25(31-33)32-14-11-22(12-15-32)17-21-5-2-1-3-6-21/h1-10,13,16,18,22H,11-12,14-15,17,19-20H2,(H,30,34)
InChIKeyUTBUQVHUTDMFQZ-UHFFFAOYSA-N
MW499.64 g/mol
LogP4.14
Rot. Bonds8

About 2-[3-(4-benzylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]acetamide

2-[3-(4-benzylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]acetamide (PubChem CID 166429237) has the molecular formula C28H29N5O2S and a molecular weight of 499.64 g/mol. Its IUPAC name is 2-[3-(4-benzylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-benzylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]acetamide
PubChem CID166429237
Molecular FormulaC28H29N5O2S
Molecular Weight499.64 g/mol
Exact Mass499.20
IUPAC Name2-[3-(4-benzylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]acetamide
SMILESO=C(Cn1nc(N2CCC(Cc3ccccc3)CC2)ccc1=O)NCc1cccc(-c2nccs2)c1
InChIInChI=1S/C28H29N5O2S/c34-26(30-19-23-7-4-8-24(18-23)28-29-13-16-36-28)20-33-27(35)10-9-25(31-33)32-14-11-22(12-15-32)17-21-5-2-1-3-6-21/h1-10,13,16,18,22H,11-12,14-15,17,19-20H2,(H,30,34)
InChIKeyUTBUQVHUTDMFQZ-UHFFFAOYSA-N
XLogP4.14
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(4-benzylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 53369743
2-[3-(4-benzylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 71708480
N-benzyl-2-(6-oxo-3-thiomorpholin-4-ylpyridazin-1-yl)acetamide
CID 53368198
N-(4-acetylphenyl)-2-[3-(4-benzylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetamide
CID 56761440
2,2-diphenyl-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]acetamide
CID 54774183
4-methyl-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]pentanamide
CID 144669416
N-[(2-methoxyphenyl)methyl]-2-(6-oxo-3-thiomorpholin-4-ylpyridazin-1-yl)acetamide
CID 53371201
2-(3-morpholin-4-yl-6-oxopyridazin-1-yl)-N-(2-phenylethyl)acetamide
CID 51052835
2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]acetamide
CID 122278617
6-(4-benzylpiperidin-1-yl)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 1448003
2-(3-morpholin-4-yl-6-oxopyridazin-1-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 52901513
N-ethyl-2-[6-oxo-3-(4-phenylpiperazin-1-yl)pyridazin-1-yl]acetamide
CID 53023501

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-[3-(4-benzylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]acetamide (CID 166429237) is 2-[3-(4-benzylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[3-(4-benzylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[3-(4-benzylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]acetamide is O=C(Cn1nc(N2CCC(Cc3ccccc3)CC2)ccc1=O)NCc1cccc(-c2nccs2)c1.
What is the InChIKey of 2-[3-(4-benzylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]acetamide?
The InChIKey is UTBUQVHUTDMFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2S/c34-26(30-19-23-7-4-8-24(18-23)28-29-13-16-36-28)20-33-27(35)10-9-25(31-33)32-14-11-22(12-15-32)17-21-5-2-1-3-6-21/h1-10,13,16,18,22H,11-12,14-15,17,19-20H2,(H,30,34).
What are the key properties of 2-[3-(4-benzylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]acetamide?
2-[3-(4-benzylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]acetamide has a molecular weight of 499.64 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 166429237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).