3-methyl-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]aniline

C22H26N4S — CID 58107329

IUPAC3-methyl-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]aniline
SMILESCc1cccc(N)c1N1CCCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H26N4S/c1-17-7-5-10-20(23)21(17)26-12-6-11-25(13-14-26)15-19-16-27-22(24-19)18-8-3-2-4-9-18/h2-5,7-10,16H,6,11-15,23H2,1H3
InChIKeyKLZDKBNLWFEOCX-UHFFFAOYSA-N
MW378.55 g/mol
LogP4.41
Rot. Bonds4

About 3-methyl-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]aniline

3-methyl-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]aniline (PubChem CID 58107329) has the molecular formula C22H26N4S and a molecular weight of 378.55 g/mol. Its IUPAC name is 3-methyl-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]aniline.

Molecular Properties

Compound Name3-methyl-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]aniline
PubChem CID58107329
Molecular FormulaC22H26N4S
Molecular Weight378.55 g/mol
Exact Mass378.19
IUPAC Name3-methyl-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]aniline
SMILESCc1cccc(N)c1N1CCCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H26N4S/c1-17-7-5-10-20(23)21(17)26-12-6-11-25(13-14-26)15-19-16-27-22(24-19)18-8-3-2-4-9-18/h2-5,7-10,16H,6,11-15,23H2,1H3
InChIKeyKLZDKBNLWFEOCX-UHFFFAOYSA-N
XLogP4.41
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methyl-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]aniline 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

4-[[4-(2-methoxy-6-methylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 70809759
4-[[4-(2-ethylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 70809613
2-(4-methylphenyl)-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole
CID 8725468
4-[[4-(2-ethoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 70809646
4-[[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 90507613
N,N-dimethyl-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]acetamide
CID 37105671
2-(2-methylphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole
CID 22198373
4-[[4-(4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 70809761
2-(3-methylphenyl)-4-(pyrrolidin-1-ylmethyl)-1,3-thiazole
CID 22197561
2-phenyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 27122809
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 4826311
4-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 22195641

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]aniline?
The IUPAC name of 3-methyl-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]aniline (CID 58107329) is 3-methyl-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]aniline.
What is the SMILES notation for 3-methyl-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]aniline?
The canonical SMILES for 3-methyl-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]aniline is Cc1cccc(N)c1N1CCCN(Cc2csc(-c3ccccc3)n2)CC1.
What is the InChIKey of 3-methyl-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]aniline?
The InChIKey is KLZDKBNLWFEOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4S/c1-17-7-5-10-20(23)21(17)26-12-6-11-25(13-14-26)15-19-16-27-22(24-19)18-8-3-2-4-9-18/h2-5,7-10,16H,6,11-15,23H2,1H3.
What are the key properties of 3-methyl-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]aniline?
3-methyl-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]aniline has a molecular weight of 378.55 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]aniline is sourced from PubChem (CID 58107329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).