N-[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3-chlorobenzamide

C19H18ClN3O2S — CID 9406307

IUPACN-[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3-chlorobenzamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)C(=O)CNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C19H18ClN3O2S/c1-12(19-22-15-8-3-4-9-16(15)26-19)23(2)17(24)11-21-18(25)13-6-5-7-14(20)10-13/h3-10,12H,11H2,1-2H3,(H,21,25)/t12-/m1/s1
InChIKeyAASFTNDHRXEDEX-GFCCVEGCSA-N
MW387.89 g/mol
LogP3.90
Rot. Bonds5

About N-[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3-chlorobenzamide

N-[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3-chlorobenzamide (PubChem CID 9406307) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is N-[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3-chlorobenzamide
PubChem CID9406307
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC NameN-[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3-chlorobenzamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)C(=O)CNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C19H18ClN3O2S/c1-12(19-22-15-8-3-4-9-16(15)26-19)23(2)17(24)11-21-18(25)13-6-5-7-14(20)10-13/h3-10,12H,11H2,1-2H3,(H,21,25)/t12-/m1/s1
InChIKeyAASFTNDHRXEDEX-GFCCVEGCSA-N
XLogP3.90
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 25489679
N-[2-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-2-oxoethyl]-4-tert-butylbenzamide
CID 112795505
N-[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]furan-2-carboxamide
CID 9406398
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-methylacetamide
CID 8636530
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide
CID 17487018
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,4-dichloro-N-methylbenzamide
CID 8820373
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[[(1S)-1-naphthalen-1-ylethyl]amino]acetamide
CID 8695388
(E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chlorophenyl)-N-methylprop-2-enamide
CID 8820333
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-naphthalen-1-ylacetamide
CID 9262345
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chlorophenyl)acetamide
CID 9047334
[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-[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3-chlorobenzamide?
The IUPAC name of N-[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3-chlorobenzamide (CID 9406307) is N-[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3-chlorobenzamide.
What is the SMILES notation for N-[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3-chlorobenzamide?
The canonical SMILES for N-[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3-chlorobenzamide is C[C@H](c1nc2ccccc2s1)N(C)C(=O)CNC(=O)c1cccc(Cl)c1.
What is the InChIKey of N-[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3-chlorobenzamide?
The InChIKey is AASFTNDHRXEDEX-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-12(19-22-15-8-3-4-9-16(15)26-19)23(2)17(24)11-21-18(25)13-6-5-7-14(20)10-13/h3-10,12H,11H2,1-2H3,(H,21,25)/t12-/m1/s1.
What are the key properties of N-[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3-chlorobenzamide?
N-[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3-chlorobenzamide has a molecular weight of 387.89 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3-chlorobenzamide is sourced from PubChem (CID 9406307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).