3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1,3-benzothiazol-6-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one

C33H36N6O3S — CID 59388061

IUPAC3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1,3-benzothiazol-6-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one
SMILESCOc1ccc(CNc2ccc3ncsc3c2)c(-c2cccc(C3(C)N=C(N)N(CC4CCN(C(C)=O)CC4)C3=O)c2)c1
InChIInChI=1S/C33H36N6O3S/c1-21(40)38-13-11-22(12-14-38)19-39-31(41)33(2,37-32(39)34)25-6-4-5-23(15-25)28-17-27(42-3)9-7-24(28)18-35-26-8-10-29-30(16-26)43-20-36-29/h4-10,15-17,20,22,35H,11-14,18-19H2,1-3H3,(H2,34,37)
InChIKeyWXEWHNVESKKBAP-UHFFFAOYSA-N
MW596.76 g/mol
LogP5.21
Rot. Bonds8

About 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1,3-benzothiazol-6-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one

3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1,3-benzothiazol-6-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one (PubChem CID 59388061) has the molecular formula C33H36N6O3S and a molecular weight of 596.76 g/mol. Its IUPAC name is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1,3-benzothiazol-6-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one.

Molecular Properties

Compound Name3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1,3-benzothiazol-6-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one
PubChem CID59388061
Molecular FormulaC33H36N6O3S
Molecular Weight596.76 g/mol
Exact Mass596.26
IUPAC Name3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1,3-benzothiazol-6-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one
SMILESCOc1ccc(CNc2ccc3ncsc3c2)c(-c2cccc(C3(C)N=C(N)N(CC4CCN(C(C)=O)CC4)C3=O)c2)c1
InChIInChI=1S/C33H36N6O3S/c1-21(40)38-13-11-22(12-14-38)19-39-31(41)33(2,37-32(39)34)25-6-4-5-23(15-25)28-17-27(42-3)9-7-24(28)18-35-26-8-10-29-30(16-26)43-20-36-29/h4-10,15-17,20,22,35H,11-14,18-19H2,1-3H3,(H2,34,37)
InChIKeyWXEWHNVESKKBAP-UHFFFAOYSA-N
XLogP5.21
TPSA113.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.76
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1,3-benzothiazol-6-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one 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-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one
CID 59387327
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(3-methylphenyl)phenyl]imidazol-4-one
CID 59262451
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[(2-ethylpyrazol-3-yl)methyl]phenyl]-5-methylimidazol-4-one
CID 91402317
2-amino-5-butyl-5-[3-(3-methoxyphenyl)phenyl]-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]imidazol-4-one
CID 59262565
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1H-indol-5-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one;(6'S)-2'-amino-6'-(4-bromothiophen-2-yl)-6-methoxy-3',6'-dimethylspiro[1,2-dihydroindene-3,5'-pyrimidine]-4'-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]imidazol-4-one;5-[5-(3-amino-2,5-dimethyl-6H-1,2,4-oxadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(7-phenyl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(7-thiophen-2-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one
CID 160945617
2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]imidazol-4-one
CID 158169162
2-amino-3-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;urea
CID 158068870
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3,5-difluorophenyl)phenyl]-5-methylimidazol-4-one;(5R,6S)-2-amino-5-benzyl-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3-hydroxypropyl)imidazol-4-one
CID 161432350
2-[(1,3-benzothiazol-6-ylamino)methyl]benzoic acid
CID 107805893
2-[(1,3-benzothiazol-6-ylamino)methyl]-6-bromophenol
CID 103818822
1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-iodophenyl]methyl]-3-cyclohexylurea
CID 67578310
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3-methoxyphenyl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclobutyl-3-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(1-hydroxypropan-2-yl)imidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(2-methoxyethyl)imidazol-4-one;(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3S)-3-(pyridin-3-ylamino)cyclohexyl]methyl]imidazol-4-one
CID 162148457

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1,3-benzothiazol-6-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one?
The IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1,3-benzothiazol-6-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one (CID 59388061) is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1,3-benzothiazol-6-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one.
What is the SMILES notation for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1,3-benzothiazol-6-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one?
The canonical SMILES for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1,3-benzothiazol-6-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one is COc1ccc(CNc2ccc3ncsc3c2)c(-c2cccc(C3(C)N=C(N)N(CC4CCN(C(C)=O)CC4)C3=O)c2)c1.
What is the InChIKey of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1,3-benzothiazol-6-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one?
The InChIKey is WXEWHNVESKKBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O3S/c1-21(40)38-13-11-22(12-14-38)19-39-31(41)33(2,37-32(39)34)25-6-4-5-23(15-25)28-17-27(42-3)9-7-24(28)18-35-26-8-10-29-30(16-26)43-20-36-29/h4-10,15-17,20,22,35H,11-14,18-19H2,1-3H3,(H2,34,37).
What are the key properties of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1,3-benzothiazol-6-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one?
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1,3-benzothiazol-6-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one has a molecular weight of 596.76 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1,3-benzothiazol-6-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one is sourced from PubChem (CID 59388061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).