N-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3,5-dimethylbenzamide

C21H23N3O2S — CID 25489679

IUPACN-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)c1
InChIInChI=1S/C21H23N3O2S/c1-13-9-14(2)11-16(10-13)20(26)22-12-19(25)24(4)15(3)21-23-17-7-5-6-8-18(17)27-21/h5-11,15H,12H2,1-4H3,(H,22,26)/t15-/m0/s1
InChIKeyYNCGLZCZSVLUHD-HNNXBMFYSA-N
MW381.50 g/mol
LogP3.86
Rot. Bonds5

About N-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3,5-dimethylbenzamide

N-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3,5-dimethylbenzamide (PubChem CID 25489679) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3,5-dimethylbenzamide
PubChem CID25489679
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)c1
InChIInChI=1S/C21H23N3O2S/c1-13-9-14(2)11-16(10-13)20(26)22-12-19(25)24(4)15(3)21-23-17-7-5-6-8-18(17)27-21/h5-11,15H,12H2,1-4H3,(H,22,26)/t15-/m0/s1
InChIKeyYNCGLZCZSVLUHD-HNNXBMFYSA-N
XLogP3.86
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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]-3-chlorobenzamide
CID 9406307
N-[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]furan-2-carboxamide
CID 9406398
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 9469055
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[[(1S)-1-naphthalen-1-ylethyl]amino]acetamide
CID 8695388
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-methylacetamide
CID 8636530
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide
CID 8820294
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylpentanamide;dihydrochloride
CID 120564311
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-naphthalen-1-ylacetamide
CID 9262345
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenoxy)acetamide
CID 9415667
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 40918671
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-N-methylacetamide
CID 9133988

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3,5-dimethylbenzamide?
The IUPAC name of N-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3,5-dimethylbenzamide (CID 25489679) is N-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)NCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)c1.
What is the InChIKey of N-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3,5-dimethylbenzamide?
The InChIKey is YNCGLZCZSVLUHD-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-13-9-14(2)11-16(10-13)20(26)22-12-19(25)24(4)15(3)21-23-17-7-5-6-8-18(17)27-21/h5-11,15H,12H2,1-4H3,(H,22,26)/t15-/m0/s1.
What are the key properties of N-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3,5-dimethylbenzamide?
N-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3,5-dimethylbenzamide has a molecular weight of 381.50 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 25489679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).