2-[4-[2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide

C26H31ClN4O2S — CID 38873494

IUPAC2-[4-[2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
SMILESCCC(CC)(Cc1nc2ccccc2s1)C(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C26H31ClN4O2S/c1-3-26(4-2,17-24-29-21-11-7-8-12-22(21)34-24)25(33)31-15-13-30(14-16-31)18-23(32)28-20-10-6-5-9-19(20)27/h5-12H,3-4,13-18H2,1-2H3,(H,28,32)
InChIKeyKTQJLMORBBAPCM-UHFFFAOYSA-N
MW499.08 g/mol
LogP5.08
Rot. Bonds8

About 2-[4-[2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide

2-[4-[2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide (PubChem CID 38873494) has the molecular formula C26H31ClN4O2S and a molecular weight of 499.08 g/mol. Its IUPAC name is 2-[4-[2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
PubChem CID38873494
Molecular FormulaC26H31ClN4O2S
Molecular Weight499.08 g/mol
Exact Mass498.19
IUPAC Name2-[4-[2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
SMILESCCC(CC)(Cc1nc2ccccc2s1)C(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C26H31ClN4O2S/c1-3-26(4-2,17-24-29-21-11-7-8-12-22(21)34-24)25(33)31-15-13-30(14-16-31)18-23(32)28-20-10-6-5-9-19(20)27/h5-12H,3-4,13-18H2,1-2H3,(H,28,32)
InChIKeyKTQJLMORBBAPCM-UHFFFAOYSA-N
XLogP5.08
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.08
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-1-piperazin-1-ylbutan-1-one
CID 119400675
2-[4-[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]piperazin-1-yl]-N-propylacetamide
CID 55406123
N-(2-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetamide
CID 9391097
2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 8749038
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9390810
1-(3-aminopiperidin-1-yl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutan-1-one;dihydrochloride
CID 119377863
2-(1,3-benzothiazol-2-ylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one
CID 119635596
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 112769547
N-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 22197633
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 29161450
N-(2-chlorophenyl)-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 2608315
N-(2-chlorophenyl)-2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]acetamide
CID 9020714

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[4-[2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide (CID 38873494) is 2-[4-[2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[4-[2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide is CCC(CC)(Cc1nc2ccccc2s1)C(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1.
What is the InChIKey of 2-[4-[2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide?
The InChIKey is KTQJLMORBBAPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O2S/c1-3-26(4-2,17-24-29-21-11-7-8-12-22(21)34-24)25(33)31-15-13-30(14-16-31)18-23(32)28-20-10-6-5-9-19(20)27/h5-12H,3-4,13-18H2,1-2H3,(H,28,32).
What are the key properties of 2-[4-[2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide?
2-[4-[2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide has a molecular weight of 499.08 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 38873494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).