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

C16H22N4O2S — CID 8803932

IUPAC2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(butylcarbamoyl)acetamide
SMILESCCCCNC(=O)NC(=O)CN(C)Cc1nc2ccccc2s1
InChIInChI=1S/C16H22N4O2S/c1-3-4-9-17-16(22)19-14(21)10-20(2)11-15-18-12-7-5-6-8-13(12)23-15/h5-8H,3-4,9-11H2,1-2H3,(H2,17,19,21,22)
InChIKeyRVWZXSAVHPZAPE-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.35
Rot. Bonds7

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

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(butylcarbamoyl)acetamide (PubChem CID 8803932) has the molecular formula C16H22N4O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(butylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(butylcarbamoyl)acetamide
PubChem CID8803932
Molecular FormulaC16H22N4O2S
Molecular Weight334.44 g/mol
Exact Mass334.15
IUPAC Name2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(butylcarbamoyl)acetamide
SMILESCCCCNC(=O)NC(=O)CN(C)Cc1nc2ccccc2s1
InChIInChI=1S/C16H22N4O2S/c1-3-4-9-17-16(22)19-14(21)10-20(2)11-15-18-12-7-5-6-8-13(12)23-15/h5-8H,3-4,9-11H2,1-2H3,(H2,17,19,21,22)
InChIKeyRVWZXSAVHPZAPE-UHFFFAOYSA-N
XLogP2.35
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(butylcarbamoyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]carbamate
CID 8803258
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-prop-2-ynylacetamide
CID 26645461
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 8801666
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
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-phenylphenyl)acetamide
CID 8802128
2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(butylcarbamoyl)acetamide
CID 26650831
2-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]benzamide
CID 18136049
4-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]benzamide
CID 8801763
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(3-chlorophenyl)methyl]acetamide
CID 8803452
methyl 4-[[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]methyl]benzoate
CID 8801767

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(butylcarbamoyl)acetamide?
The IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(butylcarbamoyl)acetamide (CID 8803932) is 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(butylcarbamoyl)acetamide.
What is the SMILES notation for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(butylcarbamoyl)acetamide?
The canonical SMILES for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(butylcarbamoyl)acetamide is CCCCNC(=O)NC(=O)CN(C)Cc1nc2ccccc2s1.
What is the InChIKey of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(butylcarbamoyl)acetamide?
The InChIKey is RVWZXSAVHPZAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-3-4-9-17-16(22)19-14(21)10-20(2)11-15-18-12-7-5-6-8-13(12)23-15/h5-8H,3-4,9-11H2,1-2H3,(H2,17,19,21,22).
What are the key properties of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(butylcarbamoyl)acetamide?
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(butylcarbamoyl)acetamide has a molecular weight of 334.44 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(butylcarbamoyl)acetamide is sourced from PubChem (CID 8803932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).