[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone

C21H25N5O — CID 95882779

IUPAC[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
SMILESCn1nc2c(c1C(=O)N1CCC[C@H](c3nc4ccccc4[nH]3)C1)CCCC2
InChIInChI=1S/C21H25N5O/c1-25-19(15-8-2-3-9-16(15)24-25)21(27)26-12-6-7-14(13-26)20-22-17-10-4-5-11-18(17)23-20/h4-5,10-11,14H,2-3,6-9,12-13H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyNRRJZJZJCXJLAR-AWEZNQCLSA-N
MW363.47 g/mol
LogP3.19
Rot. Bonds2

About [(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone

[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone (PubChem CID 95882779) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is [(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
PubChem CID95882779
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
SMILESCn1nc2c(c1C(=O)N1CCC[C@H](c3nc4ccccc4[nH]3)C1)CCCC2
InChIInChI=1S/C21H25N5O/c1-25-19(15-8-2-3-9-16(15)24-25)21(27)26-12-6-7-14(13-26)20-22-17-10-4-5-11-18(17)23-20/h4-5,10-11,14H,2-3,6-9,12-13H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyNRRJZJZJCXJLAR-AWEZNQCLSA-N
XLogP3.19
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 46509091
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 91946785
[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 51477839
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-methoxyethanone
CID 47140725
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-phenylphenyl)methanone
CID 58494516
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 25352744
methyl 3-(1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 110404102
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 110404095
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 42932458
[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(1-methylindol-4-yl)methanone
CID 95861103
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 55483800

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone?
The IUPAC name of [(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone (CID 95882779) is [(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone.
What is the SMILES notation for [(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone?
The canonical SMILES for [(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone is Cn1nc2c(c1C(=O)N1CCC[C@H](c3nc4ccccc4[nH]3)C1)CCCC2.
What is the InChIKey of [(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone?
The InChIKey is NRRJZJZJCXJLAR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25N5O/c1-25-19(15-8-2-3-9-16(15)24-25)21(27)26-12-6-7-14(13-26)20-22-17-10-4-5-11-18(17)23-20/h4-5,10-11,14H,2-3,6-9,12-13H2,1H3,(H,22,23)/t14-/m0/s1.
What are the key properties of [(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone?
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone has a molecular weight of 363.47 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone is sourced from PubChem (CID 95882779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).