[5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone

C25H24FN5O2S — CID 155153370

IUPAC[5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C25H24FN5O2S/c1-33-23-20(12-18(14-28-23)17-4-7-21-22(13-17)34-25(27)29-21)24(32)31-10-8-30(9-11-31)15-16-2-5-19(26)6-3-16/h2-7,12-14H,8-11,15H2,1H3,(H2,27,29)
InChIKeyZXVOXYPYCYKOOE-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.05
Rot. Bonds5

About [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone

[5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 155153370) has the molecular formula C25H24FN5O2S and a molecular weight of 477.57 g/mol. Its IUPAC name is [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID155153370
Molecular FormulaC25H24FN5O2S
Molecular Weight477.57 g/mol
Exact Mass477.16
IUPAC Name[5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C25H24FN5O2S/c1-33-23-20(12-18(14-28-23)17-4-7-21-22(13-17)34-25(27)29-21)24(32)31-10-8-30(9-11-31)15-16-2-5-19(26)6-3-16/h2-7,12-14H,8-11,15H2,1H3,(H2,27,29)
InChIKeyZXVOXYPYCYKOOE-UHFFFAOYSA-N
XLogP4.05
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 155153370) is [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone is COc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is ZXVOXYPYCYKOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2S/c1-33-23-20(12-18(14-28-23)17-4-7-21-22(13-17)34-25(27)29-21)24(32)31-10-8-30(9-11-31)15-16-2-5-19(26)6-3-16/h2-7,12-14H,8-11,15H2,1H3,(H2,27,29).
What are the key properties of [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone?
[5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 477.57 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 155153370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).