[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone

C20H22N2OS2 — CID 9223943

IUPAC[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone
SMILESCCc1sc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1C
InChIInChI=1S/C20H22N2OS2/c1-3-16-13(2)11-18(24-16)20(23)22-10-6-7-14(12-22)19-21-15-8-4-5-9-17(15)25-19/h4-5,8-9,11,14H,3,6-7,10,12H2,1-2H3/t14-/m0/s1
InChIKeyPWWKOENSGPMIBU-AWEZNQCLSA-N
MW370.54 g/mol
LogP5.25
Rot. Bonds3

About [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone

[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone (PubChem CID 9223943) has the molecular formula C20H22N2OS2 and a molecular weight of 370.54 g/mol. Its IUPAC name is [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone
PubChem CID9223943
Molecular FormulaC20H22N2OS2
Molecular Weight370.54 g/mol
Exact Mass370.12
IUPAC Name[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone
SMILESCCc1sc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1C
InChIInChI=1S/C20H22N2OS2/c1-3-16-13(2)11-18(24-16)20(23)22-10-6-7-14(12-22)19-21-15-8-4-5-9-17(15)25-19/h4-5,8-9,11,14H,3,6-7,10,12H2,1-2H3/t14-/m0/s1
InChIKeyPWWKOENSGPMIBU-AWEZNQCLSA-N
XLogP5.25
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.54
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone with MolForge

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Related Compounds

[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 9234897
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 9235459
(5-ethyl-4-methylthiophen-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 75447707
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 9224009
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
CID 26755514
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 25488819
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(diethylamino)phenyl]methanone
CID 9150545
3-[3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-cyclopropyl-4-methylpyridin-2-one
CID 172658504
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[(R)-ethylsulfinyl]phenyl]methanone
CID 11944505
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8796628

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone?
The IUPAC name of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone (CID 9223943) is [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone?
The canonical SMILES for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone is CCc1sc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1C.
What is the InChIKey of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone?
The InChIKey is PWWKOENSGPMIBU-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N2OS2/c1-3-16-13(2)11-18(24-16)20(23)22-10-6-7-14(12-22)19-21-15-8-4-5-9-17(15)25-19/h4-5,8-9,11,14H,3,6-7,10,12H2,1-2H3/t14-/m0/s1.
What are the key properties of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone?
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone has a molecular weight of 370.54 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone is sourced from PubChem (CID 9223943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).