[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-iodophenyl)methanone

C20H26IN3OS — CID 95752516

IUPAC[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
SMILESCC(C)(C)c1nc(CN2CCCN(C(=O)c3cccc(I)c3)CC2)cs1
InChIInChI=1S/C20H26IN3OS/c1-20(2,3)19-22-17(14-26-19)13-23-8-5-9-24(11-10-23)18(25)15-6-4-7-16(21)12-15/h4,6-7,12,14H,5,8-11,13H2,1-3H3
InChIKeyGEPBIRFFUIWREK-UHFFFAOYSA-N
MW483.42 g/mol
LogP4.39
Rot. Bonds3

About [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-iodophenyl)methanone

[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-iodophenyl)methanone (PubChem CID 95752516) has the molecular formula C20H26IN3OS and a molecular weight of 483.42 g/mol. Its IUPAC name is [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-iodophenyl)methanone.

Molecular Properties

Compound Name[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
PubChem CID95752516
Molecular FormulaC20H26IN3OS
Molecular Weight483.42 g/mol
Exact Mass483.08
IUPAC Name[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
SMILESCC(C)(C)c1nc(CN2CCCN(C(=O)c3cccc(I)c3)CC2)cs1
InChIInChI=1S/C20H26IN3OS/c1-20(2,3)19-22-17(14-26-19)13-23-8-5-9-24(11-10-23)18(25)15-6-4-7-16(21)12-15/h4,6-7,12,14H,5,8-11,13H2,1-3H3
InChIKeyGEPBIRFFUIWREK-UHFFFAOYSA-N
XLogP4.39
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.42
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-iodophenyl)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

1,3-benzodioxol-5-yl-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 36949198
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 78902945
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 95752483
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-ethylpyrazol-3-yl)methanone
CID 95752074
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanone
CID 95752102
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 37377664
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
CID 80666361
[2-(furan-2-yl)-4-pyridinyl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 166256369
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 95752295
(3-fluorophenyl)-[4-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 78850827
azetidin-1-yl-(3-iodophenyl)methanone
CID 58181602
(3-methylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 38470610

Frequently Asked Questions

What is the IUPAC name of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-iodophenyl)methanone?
The IUPAC name of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-iodophenyl)methanone (CID 95752516) is [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-iodophenyl)methanone.
What is the SMILES notation for [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-iodophenyl)methanone?
The canonical SMILES for [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-iodophenyl)methanone is CC(C)(C)c1nc(CN2CCCN(C(=O)c3cccc(I)c3)CC2)cs1.
What is the InChIKey of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-iodophenyl)methanone?
The InChIKey is GEPBIRFFUIWREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26IN3OS/c1-20(2,3)19-22-17(14-26-19)13-23-8-5-9-24(11-10-23)18(25)15-6-4-7-16(21)12-15/h4,6-7,12,14H,5,8-11,13H2,1-3H3.
What are the key properties of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-iodophenyl)methanone?
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-iodophenyl)methanone has a molecular weight of 483.42 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-iodophenyl)methanone is sourced from PubChem (CID 95752516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).