[4-(2-fluoro-4-pyridinyl)piperazin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone

C18H17FN4OS — CID 138039119

IUPAC[4-(2-fluoro-4-pyridinyl)piperazin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone
SMILESCc1ccc2snc(C(=O)N3CCN(c4ccnc(F)c4)CC3)c2c1
InChIInChI=1S/C18H17FN4OS/c1-12-2-3-15-14(10-12)17(21-25-15)18(24)23-8-6-22(7-9-23)13-4-5-20-16(19)11-13/h2-5,10-11H,6-9H2,1H3
InChIKeyBPWGYJRQAPXMCK-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.10
Rot. Bonds2

About [4-(2-fluoro-4-pyridinyl)piperazin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone

[4-(2-fluoro-4-pyridinyl)piperazin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone (PubChem CID 138039119) has the molecular formula C18H17FN4OS and a molecular weight of 356.43 g/mol. Its IUPAC name is [4-(2-fluoro-4-pyridinyl)piperazin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(2-fluoro-4-pyridinyl)piperazin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone
PubChem CID138039119
Molecular FormulaC18H17FN4OS
Molecular Weight356.43 g/mol
Exact Mass356.11
IUPAC Name[4-(2-fluoro-4-pyridinyl)piperazin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone
SMILESCc1ccc2snc(C(=O)N3CCN(c4ccnc(F)c4)CC3)c2c1
InChIInChI=1S/C18H17FN4OS/c1-12-2-3-15-14(10-12)17(21-25-15)18(24)23-8-6-22(7-9-23)13-4-5-20-16(19)11-13/h2-5,10-11H,6-9H2,1H3
InChIKeyBPWGYJRQAPXMCK-UHFFFAOYSA-N
XLogP3.10
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-fluoro-4-pyridinyl)piperazin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone?
The IUPAC name of [4-(2-fluoro-4-pyridinyl)piperazin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone (CID 138039119) is [4-(2-fluoro-4-pyridinyl)piperazin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone.
What is the SMILES notation for [4-(2-fluoro-4-pyridinyl)piperazin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone?
The canonical SMILES for [4-(2-fluoro-4-pyridinyl)piperazin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone is Cc1ccc2snc(C(=O)N3CCN(c4ccnc(F)c4)CC3)c2c1.
What is the InChIKey of [4-(2-fluoro-4-pyridinyl)piperazin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone?
The InChIKey is BPWGYJRQAPXMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4OS/c1-12-2-3-15-14(10-12)17(21-25-15)18(24)23-8-6-22(7-9-23)13-4-5-20-16(19)11-13/h2-5,10-11H,6-9H2,1H3.
What are the key properties of [4-(2-fluoro-4-pyridinyl)piperazin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone?
[4-(2-fluoro-4-pyridinyl)piperazin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone has a molecular weight of 356.43 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluoro-4-pyridinyl)piperazin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone is sourced from PubChem (CID 138039119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).