N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,5-dichloro-4-methoxy-N-methylbenzamide

C18H16Cl2N2O2S — CID 9469563

IUPACN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,5-dichloro-4-methoxy-N-methylbenzamide
SMILESCOc1c(Cl)cc(C(=O)N(C)[C@H](C)c2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C18H16Cl2N2O2S/c1-10(17-21-14-6-4-5-7-15(14)25-17)22(2)18(23)11-8-12(19)16(24-3)13(20)9-11/h4-10H,1-3H3/t10-/m1/s1
InChIKeyIPHJMFUZWBEULL-SNVBAGLBSA-N
MW395.31 g/mol
LogP5.44
Rot. Bonds4

About N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,5-dichloro-4-methoxy-N-methylbenzamide

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,5-dichloro-4-methoxy-N-methylbenzamide (PubChem CID 9469563) has the molecular formula C18H16Cl2N2O2S and a molecular weight of 395.31 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,5-dichloro-4-methoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,5-dichloro-4-methoxy-N-methylbenzamide
PubChem CID9469563
Molecular FormulaC18H16Cl2N2O2S
Molecular Weight395.31 g/mol
Exact Mass394.03
IUPAC NameN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,5-dichloro-4-methoxy-N-methylbenzamide
SMILESCOc1c(Cl)cc(C(=O)N(C)[C@H](C)c2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C18H16Cl2N2O2S/c1-10(17-21-14-6-4-5-7-15(14)25-17)22(2)18(23)11-8-12(19)16(24-3)13(20)9-11/h4-10H,1-3H3/t10-/m1/s1
InChIKeyIPHJMFUZWBEULL-SNVBAGLBSA-N
XLogP5.44
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.31
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,4-dichloro-N-methylbenzamide
CID 8820373
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
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylnaphthalene-2-carboxamide
CID 9406136
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-fluoro-4-methoxy-N-methylbenzamide
CID 9469273
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-chlorophenyl)sulfamoyl]-N-methylbenzamide
CID 25493934
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-1-benzothiophene-2-carboxamide
CID 24503789
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[methyl(phenyl)sulfamoyl]benzamide
CID 41104946
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-5-chloro-N-methyl-1-benzofuran-2-carboxamide
CID 9469557
N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-(4-chlorophenyl)-N-methyl-1,2-oxazole-3-carboxamide
CID 112807167
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide
CID 17487018
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)propanamide
CID 8820324

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,5-dichloro-4-methoxy-N-methylbenzamide?
The IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,5-dichloro-4-methoxy-N-methylbenzamide (CID 9469563) is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,5-dichloro-4-methoxy-N-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,5-dichloro-4-methoxy-N-methylbenzamide?
The canonical SMILES for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,5-dichloro-4-methoxy-N-methylbenzamide is COc1c(Cl)cc(C(=O)N(C)[C@H](C)c2nc3ccccc3s2)cc1Cl.
What is the InChIKey of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,5-dichloro-4-methoxy-N-methylbenzamide?
The InChIKey is IPHJMFUZWBEULL-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H16Cl2N2O2S/c1-10(17-21-14-6-4-5-7-15(14)25-17)22(2)18(23)11-8-12(19)16(24-3)13(20)9-11/h4-10H,1-3H3/t10-/m1/s1.
What are the key properties of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,5-dichloro-4-methoxy-N-methylbenzamide?
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,5-dichloro-4-methoxy-N-methylbenzamide has a molecular weight of 395.31 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,5-dichloro-4-methoxy-N-methylbenzamide is sourced from PubChem (CID 9469563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).