2-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-methylamino]-N-(2-chlorophenyl)acetamide

C20H21ClN4O2S — CID 8843695

IUPAC2-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-methylamino]-N-(2-chlorophenyl)acetamide
SMILESCN(CC(=O)Nc1ccccc1Cl)CC(=O)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C20H21ClN4O2S/c1-24(11-18(26)22-15-8-4-3-7-14(15)21)13-20(27)25(2)12-19-23-16-9-5-6-10-17(16)28-19/h3-10H,11-13H2,1-2H3,(H,22,26)
InChIKeyXOWVHSWQTDZHKU-UHFFFAOYSA-N
MW416.93 g/mol
LogP3.48
Rot. Bonds7

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

2-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-methylamino]-N-(2-chlorophenyl)acetamide (PubChem CID 8843695) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is 2-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-methylamino]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-methylamino]-N-(2-chlorophenyl)acetamide
PubChem CID8843695
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC Name2-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-methylamino]-N-(2-chlorophenyl)acetamide
SMILESCN(CC(=O)Nc1ccccc1Cl)CC(=O)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C20H21ClN4O2S/c1-24(11-18(26)22-15-8-4-3-7-14(15)21)13-20(27)25(2)12-19-23-16-9-5-6-10-17(16)28-19/h3-10H,11-13H2,1-2H3,(H,22,26)
InChIKeyXOWVHSWQTDZHKU-UHFFFAOYSA-N
XLogP3.48
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]benzamide
CID 18136049
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 8802915
N-[3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-3-oxopropyl]-2-chlorobenzamide
CID 9372601
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide
CID 43346972
3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylpropanamide
CID 27807442
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-fluoro-4-methylphenyl)acetamide
CID 8802197
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 18156008
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-phenylphenyl)acetamide
CID 8802128
N-(1,3-benzothiazol-2-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60672956
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-bromo-2-fluorophenyl)acetamide
CID 8801647
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-prop-2-ynylacetamide
CID 26645461
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-ethylphenyl)acetamide
CID 8801536

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-methylamino]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-methylamino]-N-(2-chlorophenyl)acetamide (CID 8843695) is 2-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-methylamino]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-methylamino]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-methylamino]-N-(2-chlorophenyl)acetamide is CN(CC(=O)Nc1ccccc1Cl)CC(=O)N(C)Cc1nc2ccccc2s1.
What is the InChIKey of 2-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-methylamino]-N-(2-chlorophenyl)acetamide?
The InChIKey is XOWVHSWQTDZHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-24(11-18(26)22-15-8-4-3-7-14(15)21)13-20(27)25(2)12-19-23-16-9-5-6-10-17(16)28-19/h3-10H,11-13H2,1-2H3,(H,22,26).
What are the key properties of 2-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-methylamino]-N-(2-chlorophenyl)acetamide?
2-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-methylamino]-N-(2-chlorophenyl)acetamide has a molecular weight of 416.93 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-methylamino]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 8843695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).