1-(2-fluorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide

C26H24FN3O3S2 — CID 25188227

IUPAC1-(2-fluorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5F)CC4)cc3)sc2c1
InChIInChI=1S/C26H24FN3O3S2/c1-17-6-11-22-23(16-17)34-26(29-22)19-7-9-20(10-8-19)28-25(31)18-12-14-30(15-13-18)35(32,33)24-5-3-2-4-21(24)27/h2-11,16,18H,12-15H2,1H3,(H,28,31)
InChIKeyJMBVPALGYWIVOH-UHFFFAOYSA-N
MW509.63 g/mol
LogP5.45
Rot. Bonds5

About 1-(2-fluorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide

1-(2-fluorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide (PubChem CID 25188227) has the molecular formula C26H24FN3O3S2 and a molecular weight of 509.63 g/mol. Its IUPAC name is 1-(2-fluorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
PubChem CID25188227
Molecular FormulaC26H24FN3O3S2
Molecular Weight509.63 g/mol
Exact Mass509.12
IUPAC Name1-(2-fluorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5F)CC4)cc3)sc2c1
InChIInChI=1S/C26H24FN3O3S2/c1-17-6-11-22-23(16-17)34-26(29-22)19-7-9-20(10-8-19)28-25(31)18-12-14-30(15-13-18)35(32,33)24-5-3-2-4-21(24)27/h2-11,16,18H,12-15H2,1H3,(H,28,31)
InChIKeyJMBVPALGYWIVOH-UHFFFAOYSA-N
XLogP5.45
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide (CID 25188227) is 1-(2-fluorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-fluorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide is Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5F)CC4)cc3)sc2c1.
What is the InChIKey of 1-(2-fluorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide?
The InChIKey is JMBVPALGYWIVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3S2/c1-17-6-11-22-23(16-17)34-26(29-22)19-7-9-20(10-8-19)28-25(31)18-12-14-30(15-13-18)35(32,33)24-5-3-2-4-21(24)27/h2-11,16,18H,12-15H2,1H3,(H,28,31).
What are the key properties of 1-(2-fluorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide?
1-(2-fluorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide has a molecular weight of 509.63 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 25188227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).