2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

C21H23FN4O2S — CID 134142194

IUPAC2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc2nc(NC(=O)CN3CCN(Cc4ccc(F)cc4)CC3)sc2c1
InChIInChI=1S/C21H23FN4O2S/c1-28-17-6-7-18-19(12-17)29-21(23-18)24-20(27)14-26-10-8-25(9-11-26)13-15-2-4-16(22)5-3-15/h2-7,12H,8-11,13-14H2,1H3,(H,23,24,27)
InChIKeyAHNVDSGIRKYCAT-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.20
Rot. Bonds6

About 2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 134142194) has the molecular formula C21H23FN4O2S and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
PubChem CID134142194
Molecular FormulaC21H23FN4O2S
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC Name2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc2nc(NC(=O)CN3CCN(Cc4ccc(F)cc4)CC3)sc2c1
InChIInChI=1S/C21H23FN4O2S/c1-28-17-6-7-18-19(12-17)29-21(23-18)24-20(27)14-26-10-8-25(9-11-26)13-15-2-4-16(22)5-3-15/h2-7,12H,8-11,13-14H2,1H3,(H,23,24,27)
InChIKeyAHNVDSGIRKYCAT-UHFFFAOYSA-N
XLogP3.20
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide with MolForge

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Related Compounds

Frentizole
CID 33334
N-(3-(3-(1-Piperidinylmethyl)phenoxy)propyl)-2-benzothiazolamine
CID 91769
1-(1,3-Benzothiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 950701
N-(6-methoxybenzo[d]thiazol-2-yl)acetamide
CID 2306705
methyl N-{6-[4-({[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-1,3-benzothiazol-2-yl}carbamate
CID 10279624
US10251893, Cpd 6
CID 46926811
1-[6-(2-Methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea
CID 71655730
1-Cyclohexyl-3-(6-methoxy-1,3-benzothiazol-2-yl)urea
CID 750421
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 3254649
2-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 748071
4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 750191
N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 718830

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (CID 134142194) is 2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is COc1ccc2nc(NC(=O)CN3CCN(Cc4ccc(F)cc4)CC3)sc2c1.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is AHNVDSGIRKYCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S/c1-28-17-6-7-18-19(12-17)29-21(23-18)24-20(27)14-26-10-8-25(9-11-26)13-15-2-4-16(22)5-3-15/h2-7,12H,8-11,13-14H2,1H3,(H,23,24,27).
What are the key properties of 2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 414.51 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 134142194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).