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

C22H25FN4O2S — CID 162676421

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
SMILESCn1c(=O)sc2cc(NC(=O)CCN3CCN(Cc4ccc(F)cc4)CC3)ccc21
InChIInChI=1S/C22H25FN4O2S/c1-25-19-7-6-18(14-20(19)30-22(25)29)24-21(28)8-9-26-10-12-27(13-11-26)15-16-2-4-17(23)5-3-16/h2-7,14H,8-13,15H2,1H3,(H,24,28)
InChIKeyGBRMCMIAKFMCQQ-UHFFFAOYSA-N
MW428.53 g/mol
LogP2.89
Rot. Bonds6

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

3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide (PubChem CID 162676421) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
PubChem CID162676421
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC Name3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
SMILESCn1c(=O)sc2cc(NC(=O)CCN3CCN(Cc4ccc(F)cc4)CC3)ccc21
InChIInChI=1S/C22H25FN4O2S/c1-25-19-7-6-18(14-20(19)30-22(25)29)24-21(28)8-9-26-10-12-27(13-11-26)15-16-2-4-17(23)5-3-16/h2-7,14H,8-13,15H2,1H3,(H,24,28)
InChIKeyGBRMCMIAKFMCQQ-UHFFFAOYSA-N
XLogP2.89
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide?
The IUPAC name of 3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide (CID 162676421) is 3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide.
What is the SMILES notation for 3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide?
The canonical SMILES for 3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide is Cn1c(=O)sc2cc(NC(=O)CCN3CCN(Cc4ccc(F)cc4)CC3)ccc21.
What is the InChIKey of 3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide?
The InChIKey is GBRMCMIAKFMCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c1-25-19-7-6-18(14-20(19)30-22(25)29)24-21(28)8-9-26-10-12-27(13-11-26)15-16-2-4-17(23)5-3-16/h2-7,14H,8-13,15H2,1H3,(H,24,28).
What are the key properties of 3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide?
3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide has a molecular weight of 428.53 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide is sourced from PubChem (CID 162676421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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