N-[(3S,4R)-1-(1,3-benzothiazol-2-ylmethyl)-3-fluoropiperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide

C23H26FN3O3S2 — CID 56832511

IUPACN-[(3S,4R)-1-(1,3-benzothiazol-2-ylmethyl)-3-fluoropiperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide
SMILESCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@@H]1CCN(Cc2nc3ccccc3s2)C[C@@H]1F
InChIInChI=1S/C23H26FN3O3S2/c1-26(23(28)13-16-7-9-17(10-8-16)32(2,29)30)20-11-12-27(14-18(20)24)15-22-25-19-5-3-4-6-21(19)31-22/h3-10,18,20H,11-15H2,1-2H3/t18-,20+/m0/s1
InChIKeyOWIXGPSLIFEOOY-AZUAARDMSA-N
MW475.61 g/mol
LogP3.31
Rot. Bonds6

About N-[(3S,4R)-1-(1,3-benzothiazol-2-ylmethyl)-3-fluoropiperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide

N-[(3S,4R)-1-(1,3-benzothiazol-2-ylmethyl)-3-fluoropiperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 56832511) has the molecular formula C23H26FN3O3S2 and a molecular weight of 475.61 g/mol. Its IUPAC name is N-[(3S,4R)-1-(1,3-benzothiazol-2-ylmethyl)-3-fluoropiperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(1,3-benzothiazol-2-ylmethyl)-3-fluoropiperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide
PubChem CID56832511
Molecular FormulaC23H26FN3O3S2
Molecular Weight475.61 g/mol
Exact Mass475.14
IUPAC NameN-[(3S,4R)-1-(1,3-benzothiazol-2-ylmethyl)-3-fluoropiperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide
SMILESCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@@H]1CCN(Cc2nc3ccccc3s2)C[C@@H]1F
InChIInChI=1S/C23H26FN3O3S2/c1-26(23(28)13-16-7-9-17(10-8-16)32(2,29)30)20-11-12-27(14-18(20)24)15-22-25-19-5-3-4-6-21(19)31-22/h3-10,18,20H,11-15H2,1-2H3/t18-,20+/m0/s1
InChIKeyOWIXGPSLIFEOOY-AZUAARDMSA-N
XLogP3.31
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide
CID 23646594
Thiazolopiperidine 76
CID 9983092
(2R)-N-[(1S)-1-{[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]carbamoyl}-2-phenylethyl]-3-phenyl-2-(phenylmethane)sulfonamidopropanamide
CID 23644680
(S)-(2-(Ethylsulfonyl)phenyl)(4-(6-fluorobenzo[d]thiazol-2-yl)-2-methylpiperazin-1-yl)methanone
CID 132145761
2-[1-(3-Methylbenzoyl)piperidin-4-yl]-1,3-benzothiazole
CID 1430023
2-[1-(3-Fluorobenzoyl)piperidin-4-yl]-1,3-benzothiazole
CID 1430047
Thiazolopiperidine 71
CID 23645943
1-(ethanesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25187404
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(propane-2-sulfonyl)piperidine-4-carboxamide
CID 25188226
(6S,8aS)-N-[(1S)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2-benzylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 11758428
(6S,8aS)-N-[1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2-benzylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 76316954
N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methylbenzamide
CID 8085236

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(1,3-benzothiazol-2-ylmethyl)-3-fluoropiperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-[(3S,4R)-1-(1,3-benzothiazol-2-ylmethyl)-3-fluoropiperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide (CID 56832511) is N-[(3S,4R)-1-(1,3-benzothiazol-2-ylmethyl)-3-fluoropiperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[(3S,4R)-1-(1,3-benzothiazol-2-ylmethyl)-3-fluoropiperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-[(3S,4R)-1-(1,3-benzothiazol-2-ylmethyl)-3-fluoropiperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide is CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@@H]1CCN(Cc2nc3ccccc3s2)C[C@@H]1F.
What is the InChIKey of N-[(3S,4R)-1-(1,3-benzothiazol-2-ylmethyl)-3-fluoropiperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is OWIXGPSLIFEOOY-AZUAARDMSA-N. The full InChI is InChI=1S/C23H26FN3O3S2/c1-26(23(28)13-16-7-9-17(10-8-16)32(2,29)30)20-11-12-27(14-18(20)24)15-22-25-19-5-3-4-6-21(19)31-22/h3-10,18,20H,11-15H2,1-2H3/t18-,20+/m0/s1.
What are the key properties of N-[(3S,4R)-1-(1,3-benzothiazol-2-ylmethyl)-3-fluoropiperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide?
N-[(3S,4R)-1-(1,3-benzothiazol-2-ylmethyl)-3-fluoropiperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 475.61 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(1,3-benzothiazol-2-ylmethyl)-3-fluoropiperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 56832511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).