N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide

C25H22N4O2S — CID 86876802

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide
SMILESO=C1CC(c2ccccc2)N(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)CCN1
InChIInChI=1S/C25H22N4O2S/c30-23-16-21(17-7-2-1-3-8-17)29(14-13-26-23)25(31)27-19-10-6-9-18(15-19)24-28-20-11-4-5-12-22(20)32-24/h1-12,15,21H,13-14,16H2,(H,26,30)(H,27,31)
InChIKeyMDBMOAAILSCHFM-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.06
Rot. Bonds3

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide (PubChem CID 86876802) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide
PubChem CID86876802
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide
SMILESO=C1CC(c2ccccc2)N(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)CCN1
InChIInChI=1S/C25H22N4O2S/c30-23-16-21(17-7-2-1-3-8-17)29(14-13-26-23)25(31)27-19-10-6-9-18(15-19)24-28-20-11-4-5-12-22(20)32-24/h1-12,15,21H,13-14,16H2,(H,26,30)(H,27,31)
InChIKeyMDBMOAAILSCHFM-UHFFFAOYSA-N
XLogP5.06
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide 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

(7R)-5-oxo-7-phenyl-N-pyrimidin-4-yl-1,4-diazepane-1-carboxamide
CID 124622403
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-[(2R)-5-oxopyrrolidin-2-yl]propanamide
CID 92627494
(7R)-5-oxo-7-phenyl-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide
CID 95140593
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-oxoazepan-1-yl)acetamide
CID 34289832
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 5067994
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
CID 46951731
1-benzhydryl-3-[3-(1,3-benzothiazol-2-yl)phenyl]urea
CID 121082236
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 8610050
5-oxo-7-phenyl-N-[4-(propan-2-ylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide
CID 136579285
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-oxopyrrolidin-1-yl)benzamide
CID 9327000
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide
CID 32983881
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-hydroxyphenyl)acetamide
CID 78837215

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide (CID 86876802) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide is O=C1CC(c2ccccc2)N(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)CCN1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide?
The InChIKey is MDBMOAAILSCHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c30-23-16-21(17-7-2-1-3-8-17)29(14-13-26-23)25(31)27-19-10-6-9-18(15-19)24-28-20-11-4-5-12-22(20)32-24/h1-12,15,21H,13-14,16H2,(H,26,30)(H,27,31).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 86876802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).