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

C23H21N3OS — CID 8802128

IUPAC2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-phenylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(-c2ccccc2)cc1)Cc1nc2ccccc2s1
InChIInChI=1S/C23H21N3OS/c1-26(16-23-25-20-9-5-6-10-21(20)28-23)15-22(27)24-19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H,24,27)
InChIKeyPUKDKXHXEBUCBX-UHFFFAOYSA-N
MW387.51 g/mol
LogP5.03
Rot. Bonds6

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

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-phenylphenyl)acetamide (PubChem CID 8802128) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-phenylphenyl)acetamide.

Molecular Properties

Compound Name2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-phenylphenyl)acetamide
PubChem CID8802128
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC Name2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-phenylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(-c2ccccc2)cc1)Cc1nc2ccccc2s1
InChIInChI=1S/C23H21N3OS/c1-26(16-23-25-20-9-5-6-10-21(20)28-23)15-22(27)24-19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H,24,27)
InChIKeyPUKDKXHXEBUCBX-UHFFFAOYSA-N
XLogP5.03
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-ethylphenyl)acetamide
CID 8801536
4-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]-N,N-dimethylbenzamide
CID 8802932
4-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]benzamide
CID 8801763
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9366725
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(3-bromophenyl)acetamide
CID 8801611
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 26645449
4-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 17418297
2-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]benzamide
CID 18136049
methyl N-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]carbamate
CID 8803258
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-prop-2-ynylacetamide
CID 26645461
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-(4-phenylphenyl)acetamide?
The IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-phenylphenyl)acetamide (CID 8802128) is 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-phenylphenyl)acetamide.
What is the SMILES notation for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-phenylphenyl)acetamide?
The canonical SMILES for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-phenylphenyl)acetamide is CN(CC(=O)Nc1ccc(-c2ccccc2)cc1)Cc1nc2ccccc2s1.
What is the InChIKey of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-phenylphenyl)acetamide?
The InChIKey is PUKDKXHXEBUCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-26(16-23-25-20-9-5-6-10-21(20)28-23)15-22(27)24-19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H,24,27).
What are the key properties of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-phenylphenyl)acetamide?
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-phenylphenyl)acetamide has a molecular weight of 387.51 g/mol, XLogP of 5.03, 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-(4-phenylphenyl)acetamide is sourced from PubChem (CID 8802128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).