(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide

C26H24FN3OS — CID 2563574

IUPAC(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
SMILESO=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C26H24FN3OS/c27-20-10-12-21(13-11-20)28-25(31)24(18-6-2-1-3-7-18)30-16-14-19(15-17-30)26-29-22-8-4-5-9-23(22)32-26/h1-13,19,24H,14-17H2,(H,28,31)/t24-/m0/s1
InChIKeyKDHVDEPHRNYAJC-DEOSSOPVSA-N
MW445.56 g/mol
LogP5.99
Rot. Bonds5

About (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide

(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide (PubChem CID 2563574) has the molecular formula C26H24FN3OS and a molecular weight of 445.56 g/mol. Its IUPAC name is (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
PubChem CID2563574
Molecular FormulaC26H24FN3OS
Molecular Weight445.56 g/mol
Exact Mass445.16
IUPAC Name(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
SMILESO=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C26H24FN3OS/c27-20-10-12-21(13-11-20)28-25(31)24(18-6-2-1-3-7-18)30-16-14-19(15-17-30)26-29-22-8-4-5-9-23(22)32-26/h1-13,19,24H,14-17H2,(H,28,31)/t24-/m0/s1
InChIKeyKDHVDEPHRNYAJC-DEOSSOPVSA-N
XLogP5.99
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide
CID 1430435
1-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55815883
(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide
CID 9388297
1-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 43062016
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-carbamoylpropanamide
CID 9336787
(2S)-N-(4-fluorophenyl)-2-[4-(3-hydroxypropoxy)piperidin-1-yl]-2-phenylacetamide
CID 124590924
N-(4-fluorophenyl)-2-phenyl-2-(4-pyridin-4-ylpiperazin-1-yl)acetamide
CID 53384111
(2S)-2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 32701204
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone
CID 51291780
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzylbutanamide
CID 42884260
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 3431872
(2S)-N-(4-fluorophenyl)-2-phenyl-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 41119333

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide (CID 2563574) is (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide is O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide?
The InChIKey is KDHVDEPHRNYAJC-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H24FN3OS/c27-20-10-12-21(13-11-20)28-25(31)24(18-6-2-1-3-7-18)30-16-14-19(15-17-30)26-29-22-8-4-5-9-23(22)32-26/h1-13,19,24H,14-17H2,(H,28,31)/t24-/m0/s1.
What are the key properties of (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide?
(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide has a molecular weight of 445.56 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide is sourced from PubChem (CID 2563574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).