2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide

C21H25N3OS — CID 8803248

IUPAC2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
SMILESCc1ccc([C@H](C)NC(=O)CN(C)Cc2nc3ccccc3s2)cc1C
InChIInChI=1S/C21H25N3OS/c1-14-9-10-17(11-15(14)2)16(3)22-20(25)12-24(4)13-21-23-18-7-5-6-8-19(18)26-21/h5-11,16H,12-13H2,1-4H3,(H,22,25)/t16-/m0/s1
InChIKeyWNCLXOHIDDSITF-INIZCTEOSA-N
MW367.52 g/mol
LogP4.22
Rot. Bonds6

About 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide (PubChem CID 8803248) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
PubChem CID8803248
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
SMILESCc1ccc([C@H](C)NC(=O)CN(C)Cc2nc3ccccc3s2)cc1C
InChIInChI=1S/C21H25N3OS/c1-14-9-10-17(11-15(14)2)16(3)22-20(25)12-24(4)13-21-23-18-7-5-6-8-19(18)26-21/h5-11,16H,12-13H2,1-4H3,(H,22,25)/t16-/m0/s1
InChIKeyWNCLXOHIDDSITF-INIZCTEOSA-N
XLogP4.22
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 18088614
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 7756757
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-prop-2-ynylacetamide
CID 26645461
2-[[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl]-methylamino]-N-propan-2-ylacetamide
CID 51224203
N-[1-(3,4-dimethylphenyl)ethyl]-2-[methyl(thiophen-3-ylmethyl)amino]acetamide
CID 46671982
methyl N-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]carbamate
CID 8803258
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7898857
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(3-bromophenyl)acetamide
CID 8801611
2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 34161966
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 8801587
4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butan-2-ol
CID 113246457
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 18156008

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide?
The IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide (CID 8803248) is 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide is Cc1ccc([C@H](C)NC(=O)CN(C)Cc2nc3ccccc3s2)cc1C.
What is the InChIKey of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide?
The InChIKey is WNCLXOHIDDSITF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-14-9-10-17(11-15(14)2)16(3)22-20(25)12-24(4)13-21-23-18-7-5-6-8-19(18)26-21/h5-11,16H,12-13H2,1-4H3,(H,22,25)/t16-/m0/s1.
What are the key properties of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide?
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide has a molecular weight of 367.52 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide is sourced from PubChem (CID 8803248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).