N-[4-hydroxy-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]propanamide

C20H26N4O3S — CID 86905409

IUPACN-[4-hydroxy-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(O)c(C(=O)N2CCCN(Cc3csc(C)n3)CC2)c1
InChIInChI=1S/C20H26N4O3S/c1-3-19(26)22-15-5-6-18(25)17(11-15)20(27)24-8-4-7-23(9-10-24)12-16-13-28-14(2)21-16/h5-6,11,13,25H,3-4,7-10,12H2,1-2H3,(H,22,26)
InChIKeyVCALMCVBXPSSGY-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.85
Rot. Bonds5

About N-[4-hydroxy-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]propanamide

N-[4-hydroxy-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]propanamide (PubChem CID 86905409) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[4-hydroxy-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]propanamide
PubChem CID86905409
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC NameN-[4-hydroxy-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(O)c(C(=O)N2CCCN(Cc3csc(C)n3)CC2)c1
InChIInChI=1S/C20H26N4O3S/c1-3-19(26)22-15-5-6-18(25)17(11-15)20(27)24-8-4-7-23(9-10-24)12-16-13-28-14(2)21-16/h5-6,11,13,25H,3-4,7-10,12H2,1-2H3,(H,22,26)
InChIKeyVCALMCVBXPSSGY-UHFFFAOYSA-N
XLogP2.85
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-hydroxy-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]propanamide 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-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-naphthalen-2-yl-1,4-diazepane-1-carboxamide
CID 3520741
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 23881320
5-bromo-6-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
CID 75478454
2-(3-chloro-4-hydroxyphenyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 3715141
N-(2-methylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide
CID 154837725
(1,5-dimethylpyrazol-3-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 86893709
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-pyridin-3-yl-1,4-diazepane-1-carboxamide
CID 154837717
(3-ethoxythiophen-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 23993613
N-(3-fluoro-4-sulfamoylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
CID 75400074
(3,4-dimethylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 51308012
N-(2-iodophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide
CID 3802510
N-(1,3-benzodioxol-5-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide
CID 30741112

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]propanamide?
The IUPAC name of N-[4-hydroxy-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]propanamide (CID 86905409) is N-[4-hydroxy-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]propanamide.
What is the SMILES notation for N-[4-hydroxy-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]propanamide?
The canonical SMILES for N-[4-hydroxy-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]propanamide is CCC(=O)Nc1ccc(O)c(C(=O)N2CCCN(Cc3csc(C)n3)CC2)c1.
What is the InChIKey of N-[4-hydroxy-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]propanamide?
The InChIKey is VCALMCVBXPSSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-3-19(26)22-15-5-6-18(25)17(11-15)20(27)24-8-4-7-23(9-10-24)12-16-13-28-14(2)21-16/h5-6,11,13,25H,3-4,7-10,12H2,1-2H3,(H,22,26).
What are the key properties of N-[4-hydroxy-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]propanamide?
N-[4-hydroxy-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]propanamide has a molecular weight of 402.52 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]propanamide is sourced from PubChem (CID 86905409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).