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

C21H23ClN4O2S — CID 112769547

IUPAC2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)cc1Cl
InChIInChI=1S/C21H23ClN4O2S/c1-28-18-7-6-15(12-16(18)22)23-20(27)13-25-8-10-26(11-9-25)14-21-24-17-4-2-3-5-19(17)29-21/h2-7,12H,8-11,13-14H2,1H3,(H,23,27)
InChIKeyVWWAMGPHQMAYOK-UHFFFAOYSA-N
MW430.96 g/mol
LogP3.71
Rot. Bonds6

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

2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide (PubChem CID 112769547) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
PubChem CID112769547
Molecular FormulaC21H23ClN4O2S
Molecular Weight430.96 g/mol
Exact Mass430.12
IUPAC Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)cc1Cl
InChIInChI=1S/C21H23ClN4O2S/c1-28-18-7-6-15(12-16(18)22)23-20(27)13-25-8-10-26(11-9-25)14-21-24-17-4-2-3-5-19(17)29-21/h2-7,12H,8-11,13-14H2,1H3,(H,23,27)
InChIKeyVWWAMGPHQMAYOK-UHFFFAOYSA-N
XLogP3.71
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)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

(2S)-6-(1,3-benzothiazol-2-ylmethyl)-N-(3-chloro-4-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42399151
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9390810
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 9390698
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 9033277
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 9033284
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 112771056
N-(3-chloro-4-methoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 2264838
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 2655574
N-(2-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetamide
CID 9391097
2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)acetamide
CID 54767541
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 9131080
N-(3-chloro-4-methoxyphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
CID 17476856

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide (CID 112769547) is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)cc1Cl.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?
The InChIKey is VWWAMGPHQMAYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-28-18-7-6-15(12-16(18)22)23-20(27)13-25-8-10-26(11-9-25)14-21-24-17-4-2-3-5-19(17)29-21/h2-7,12H,8-11,13-14H2,1H3,(H,23,27).
What are the key properties of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide has a molecular weight of 430.96 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide is sourced from PubChem (CID 112769547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).