N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-(4-chlorophenyl)-N-methyl-1,2-oxazole-3-carboxamide

C20H16ClN3O2S — CID 112807167

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-5-(4-chlorophenyl)-N-methyl-1,2-oxazole-3-carboxamide
SMILESCC(c1nc2ccccc2s1)N(C)C(=O)c1cc(-c2ccc(Cl)cc2)on1
InChIInChI=1S/C20H16ClN3O2S/c1-12(19-22-15-5-3-4-6-18(15)27-19)24(2)20(25)16-11-17(26-23-16)13-7-9-14(21)10-8-13/h3-12H,1-2H3
InChIKeyQJAKFDMAYFLZKU-UHFFFAOYSA-N
MW397.89 g/mol
LogP5.44
Rot. Bonds4

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-(4-chlorophenyl)-N-methyl-1,2-oxazole-3-carboxamide

N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-(4-chlorophenyl)-N-methyl-1,2-oxazole-3-carboxamide (PubChem CID 112807167) has the molecular formula C20H16ClN3O2S and a molecular weight of 397.89 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-(4-chlorophenyl)-N-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-5-(4-chlorophenyl)-N-methyl-1,2-oxazole-3-carboxamide
PubChem CID112807167
Molecular FormulaC20H16ClN3O2S
Molecular Weight397.89 g/mol
Exact Mass397.07
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-5-(4-chlorophenyl)-N-methyl-1,2-oxazole-3-carboxamide
SMILESCC(c1nc2ccccc2s1)N(C)C(=O)c1cc(-c2ccc(Cl)cc2)on1
InChIInChI=1S/C20H16ClN3O2S/c1-12(19-22-15-5-3-4-6-18(15)27-19)24(2)20(25)16-11-17(26-23-16)13-7-9-14(21)10-8-13/h3-12H,1-2H3
InChIKeyQJAKFDMAYFLZKU-UHFFFAOYSA-N
XLogP5.44
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.89
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-(4-chlorophenyl)-N-methyl-1,2-oxazole-3-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

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-5-chloro-N-methyl-1-benzofuran-2-carboxamide
CID 9469557
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,4-dichloro-N-methylbenzamide
CID 8820373
(2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide
CID 9406493
(2R)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide
CID 9406494
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(3,4-dimethoxyphenyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 46452265
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,5-dichloro-4-methoxy-N-methylbenzamide
CID 9469563
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-5-propan-2-yl-1,2-oxazole-4-carboxamide
CID 9469242
(1R)-1-(1,3-benzothiazol-2-yl)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylethanamine
CID 8804995
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide
CID 8820294
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-6-chloro-N-methylpyridine-3-carboxamide
CID 9406160
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 8636536
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-chlorophenyl)sulfamoyl]-N-methylbenzamide
CID 25493934

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-(4-chlorophenyl)-N-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-(4-chlorophenyl)-N-methyl-1,2-oxazole-3-carboxamide (CID 112807167) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-(4-chlorophenyl)-N-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-(4-chlorophenyl)-N-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-(4-chlorophenyl)-N-methyl-1,2-oxazole-3-carboxamide is CC(c1nc2ccccc2s1)N(C)C(=O)c1cc(-c2ccc(Cl)cc2)on1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-(4-chlorophenyl)-N-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is QJAKFDMAYFLZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2S/c1-12(19-22-15-5-3-4-6-18(15)27-19)24(2)20(25)16-11-17(26-23-16)13-7-9-14(21)10-8-13/h3-12H,1-2H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-(4-chlorophenyl)-N-methyl-1,2-oxazole-3-carboxamide?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-(4-chlorophenyl)-N-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 397.89 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-(4-chlorophenyl)-N-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 112807167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).