(4S,5R)-3-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C23H23N3O3S — CID 74224687

IUPAC(4S,5R)-3-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=O)N1C1CCN(C(=O)c2ccc3ncsc3c2)CC1
InChIInChI=1S/C23H23N3O3S/c1-15-21(16-5-3-2-4-6-16)29-23(28)26(15)18-9-11-25(12-10-18)22(27)17-7-8-19-20(13-17)30-14-24-19/h2-8,13-15,18,21H,9-12H2,1H3/t15-,21-/m0/s1
InChIKeyLJQIATMMAHXTAN-BTYIYWSLSA-N
MW421.52 g/mol
LogP4.48
Rot. Bonds3

About (4S,5R)-3-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4S,5R)-3-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 74224687) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is (4S,5R)-3-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID74224687
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name(4S,5R)-3-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=O)N1C1CCN(C(=O)c2ccc3ncsc3c2)CC1
InChIInChI=1S/C23H23N3O3S/c1-15-21(16-5-3-2-4-6-16)29-23(28)26(15)18-9-11-25(12-10-18)22(27)17-7-8-19-20(13-17)30-14-24-19/h2-8,13-15,18,21H,9-12H2,1H3/t15-,21-/m0/s1
InChIKeyLJQIATMMAHXTAN-BTYIYWSLSA-N
XLogP4.48
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 93486177
(4S,5R)-3-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 74229518
1,3-benzothiazol-6-yl-[4-(methylamino)piperidin-1-yl]methanone
CID 119562736
1,3-benzothiazol-6-yl-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 7096348
(4R,5S)-4-methyl-3-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-4-yl]-5-phenyl-1,3-oxazolidin-2-one
CID 23996982
1,3-benzothiazol-6-yl-(4-phenylpiperazin-1-yl)methanone
CID 2496275
methyl 1-(1,3-benzothiazole-6-carbonyl)piperidine-4-carboxylate
CID 43404805
4-methyl-3-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]-5-phenyl-1,3-oxazolidin-2-one
CID 4992744
1,3-benzothiazol-6-yl-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methanone
CID 9450209
(4-benzhydrylpiperazin-1-yl)-(1,3-benzothiazol-6-yl)methanone
CID 9337184
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,3-benzothiazol-6-yl)methanone
CID 121184075
1-(1,3-benzothiazole-6-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 63123521

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 74224687) is (4S,5R)-3-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is C[C@H]1[C@@H](c2ccccc2)OC(=O)N1C1CCN(C(=O)c2ccc3ncsc3c2)CC1.
What is the InChIKey of (4S,5R)-3-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is LJQIATMMAHXTAN-BTYIYWSLSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-15-21(16-5-3-2-4-6-16)29-23(28)26(15)18-9-11-25(12-10-18)22(27)17-7-8-19-20(13-17)30-14-24-19/h2-8,13-15,18,21H,9-12H2,1H3/t15-,21-/m0/s1.
What are the key properties of (4S,5R)-3-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4S,5R)-3-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 421.52 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 74224687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).