[(5R)-5-(4-benzylpiperidin-1-yl)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone

C25H34N4OS — CID 26221601

IUPAC[(5R)-5-(4-benzylpiperidin-1-yl)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
SMILESCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](N1CCC(Cc3ccccc3)CC1)C2
InChIInChI=1S/C25H34N4OS/c1-27-23-8-7-21(18-22(23)24(26-27)25(30)29-13-15-31-16-14-29)28-11-9-20(10-12-28)17-19-5-3-2-4-6-19/h2-6,20-21H,7-18H2,1H3/t21-/m1/s1
InChIKeyMMZGEXBSLLLSJZ-OAQYLSRUSA-N
MW438.64 g/mol
LogP3.42
Rot. Bonds4

About [(5R)-5-(4-benzylpiperidin-1-yl)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone

[(5R)-5-(4-benzylpiperidin-1-yl)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone (PubChem CID 26221601) has the molecular formula C25H34N4OS and a molecular weight of 438.64 g/mol. Its IUPAC name is [(5R)-5-(4-benzylpiperidin-1-yl)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[(5R)-5-(4-benzylpiperidin-1-yl)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
PubChem CID26221601
Molecular FormulaC25H34N4OS
Molecular Weight438.64 g/mol
Exact Mass438.25
IUPAC Name[(5R)-5-(4-benzylpiperidin-1-yl)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
SMILESCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](N1CCC(Cc3ccccc3)CC1)C2
InChIInChI=1S/C25H34N4OS/c1-27-23-8-7-21(18-22(23)24(26-27)25(30)29-13-15-31-16-14-29)28-11-9-20(10-12-28)17-19-5-3-2-4-6-19/h2-6,20-21H,7-18H2,1H3/t21-/m1/s1
InChIKeyMMZGEXBSLLLSJZ-OAQYLSRUSA-N
XLogP3.42
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5R)-5-(4-benzylpiperidin-1-yl)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone with MolForge

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Related Compounds

[1-methyl-5-(4-phenylpiperidin-1-yl)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45163549
[(5S)-1-methyl-5-piperidin-1-yl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 26220935
azepan-1-yl-(1-methyl-5-pyrrolidin-1-yl-4,5,6,7-tetrahydroindazol-3-yl)methanone
CID 45164485
[5-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 45161837
N-[(2-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45165304
[5-(4-cyclohexylpiperazin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45165351
(5-morpholin-4-yl-1-propyl-4,5,6,7-tetrahydroindazol-3-yl)-thiomorpholin-4-ylmethanone
CID 45165359
(1-ethyl-5-thiomorpholin-4-yl-4,5,6,7-tetrahydroindazol-3-yl)-piperidin-1-ylmethanone
CID 45164151
(5R)-5-(4-hydroxypiperidin-1-yl)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26144826
(5S)-5-(azepan-1-yl)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26223599
N-benzyl-5-[4-(2-methoxyphenyl)piperazin-1-yl]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45160857
[5-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45161823

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-(4-benzylpiperidin-1-yl)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [(5R)-5-(4-benzylpiperidin-1-yl)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone (CID 26221601) is [(5R)-5-(4-benzylpiperidin-1-yl)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [(5R)-5-(4-benzylpiperidin-1-yl)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [(5R)-5-(4-benzylpiperidin-1-yl)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone is Cn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](N1CCC(Cc3ccccc3)CC1)C2.
What is the InChIKey of [(5R)-5-(4-benzylpiperidin-1-yl)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is MMZGEXBSLLLSJZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H34N4OS/c1-27-23-8-7-21(18-22(23)24(26-27)25(30)29-13-15-31-16-14-29)28-11-9-20(10-12-28)17-19-5-3-2-4-6-19/h2-6,20-21H,7-18H2,1H3/t21-/m1/s1.
What are the key properties of [(5R)-5-(4-benzylpiperidin-1-yl)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
[(5R)-5-(4-benzylpiperidin-1-yl)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 438.64 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-(4-benzylpiperidin-1-yl)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 26221601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).