N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-1H-indazole-3-carbothioamide

C21H25N5S — CID 10499946

IUPACN-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-1H-indazole-3-carbothioamide
SMILESCN1CCN(Cc2ccccc2)CC(NC(=S)c2n[nH]c3ccccc23)C1
InChIInChI=1S/C21H25N5S/c1-25-11-12-26(13-16-7-3-2-4-8-16)15-17(14-25)22-21(27)20-18-9-5-6-10-19(18)23-24-20/h2-10,17H,11-15H2,1H3,(H,22,27)(H,23,24)
InChIKeyDMHJARFNRRVZKZ-UHFFFAOYSA-N
MW379.53 g/mol
LogP2.64
Rot. Bonds4

About N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-1H-indazole-3-carbothioamide

N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-1H-indazole-3-carbothioamide (PubChem CID 10499946) has the molecular formula C21H25N5S and a molecular weight of 379.53 g/mol. Its IUPAC name is N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-1H-indazole-3-carbothioamide.

Molecular Properties

Compound NameN-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-1H-indazole-3-carbothioamide
PubChem CID10499946
Molecular FormulaC21H25N5S
Molecular Weight379.53 g/mol
Exact Mass379.18
IUPAC NameN-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-1H-indazole-3-carbothioamide
SMILESCN1CCN(Cc2ccccc2)CC(NC(=S)c2n[nH]c3ccccc23)C1
InChIInChI=1S/C21H25N5S/c1-25-11-12-26(13-16-7-3-2-4-8-16)15-17(14-25)22-21(27)20-18-9-5-6-10-19(18)23-24-20/h2-10,17H,11-15H2,1H3,(H,22,27)(H,23,24)
InChIKeyDMHJARFNRRVZKZ-UHFFFAOYSA-N
XLogP2.64
TPSA47.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-1H-indazole-3-carbothioamide 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

N-[1-methyl-4-[[3-(2-oxopropyl)phenyl]methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide
CID 139640143
N-(1-benzylpiperidin-4-yl)-1H-indazole-3-carboxamide
CID 10568741
N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-1-cyclopentylindazole-3-carboxamide
CID 10670346
5-fluoro-N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide
CID 139640144
N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-1H-indole-5-carboxamide
CID 10713693
N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-2,3-dihydroindole-1-carboxamide
CID 10808784
N-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide
CID 67767658
N-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide;dihydrochloride
CID 67767657
N-[(1-methylpiperidin-4-yl)methyl]-1H-indazole-3-carboxamide
CID 18695627
N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]acetamide
CID 139640142
N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-methoxy-3aH-indazole-3-carboxamide
CID 10524628
4-benzyl-N-cyclopropylpiperazine-1-carbothioamide
CID 7942209

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-1H-indazole-3-carbothioamide?
The IUPAC name of N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-1H-indazole-3-carbothioamide (CID 10499946) is N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-1H-indazole-3-carbothioamide.
What is the SMILES notation for N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-1H-indazole-3-carbothioamide?
The canonical SMILES for N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-1H-indazole-3-carbothioamide is CN1CCN(Cc2ccccc2)CC(NC(=S)c2n[nH]c3ccccc23)C1.
What is the InChIKey of N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-1H-indazole-3-carbothioamide?
The InChIKey is DMHJARFNRRVZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5S/c1-25-11-12-26(13-16-7-3-2-4-8-16)15-17(14-25)22-21(27)20-18-9-5-6-10-19(18)23-24-20/h2-10,17H,11-15H2,1H3,(H,22,27)(H,23,24).
What are the key properties of N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-1H-indazole-3-carbothioamide?
N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-1H-indazole-3-carbothioamide has a molecular weight of 379.53 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-1H-indazole-3-carbothioamide is sourced from PubChem (CID 10499946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).