3-[3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-cyclopropyl-4-methylpyridin-2-one

C22H23N3O2S — CID 172658504

IUPAC3-[3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-cyclopropyl-4-methylpyridin-2-one
SMILESCc1ccn(C2CC2)c(=O)c1C(=O)N1CCCC(c2nc3ccccc3s2)C1
InChIInChI=1S/C22H23N3O2S/c1-14-10-12-25(16-8-9-16)22(27)19(14)21(26)24-11-4-5-15(13-24)20-23-17-6-2-3-7-18(17)28-20/h2-3,6-7,10,12,15-16H,4-5,8-9,11,13H2,1H3
InChIKeyAKHHHUXUHLZUKM-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.12
Rot. Bonds3

About 3-[3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-cyclopropyl-4-methylpyridin-2-one

3-[3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-cyclopropyl-4-methylpyridin-2-one (PubChem CID 172658504) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 3-[3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-cyclopropyl-4-methylpyridin-2-one.

Molecular Properties

Compound Name3-[3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-cyclopropyl-4-methylpyridin-2-one
PubChem CID172658504
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name3-[3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-cyclopropyl-4-methylpyridin-2-one
SMILESCc1ccn(C2CC2)c(=O)c1C(=O)N1CCCC(c2nc3ccccc3s2)C1
InChIInChI=1S/C22H23N3O2S/c1-14-10-12-25(16-8-9-16)22(27)19(14)21(26)24-11-4-5-15(13-24)20-23-17-6-2-3-7-18(17)28-20/h2-3,6-7,10,12,15-16H,4-5,8-9,11,13H2,1H3
InChIKeyAKHHHUXUHLZUKM-UHFFFAOYSA-N
XLogP4.12
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone
CID 9223943
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
3-[3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]-1-cyclopropyl-4-methylpyridin-2-one
CID 172666091
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 16857587
4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 9223935
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 9291499
1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 9235019
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 40723165

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-cyclopropyl-4-methylpyridin-2-one?
The IUPAC name of 3-[3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-cyclopropyl-4-methylpyridin-2-one (CID 172658504) is 3-[3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-cyclopropyl-4-methylpyridin-2-one.
What is the SMILES notation for 3-[3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-cyclopropyl-4-methylpyridin-2-one?
The canonical SMILES for 3-[3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-cyclopropyl-4-methylpyridin-2-one is Cc1ccn(C2CC2)c(=O)c1C(=O)N1CCCC(c2nc3ccccc3s2)C1.
What is the InChIKey of 3-[3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-cyclopropyl-4-methylpyridin-2-one?
The InChIKey is AKHHHUXUHLZUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-14-10-12-25(16-8-9-16)22(27)19(14)21(26)24-11-4-5-15(13-24)20-23-17-6-2-3-7-18(17)28-20/h2-3,6-7,10,12,15-16H,4-5,8-9,11,13H2,1H3.
What are the key properties of 3-[3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-cyclopropyl-4-methylpyridin-2-one?
3-[3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-cyclopropyl-4-methylpyridin-2-one has a molecular weight of 393.51 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-cyclopropyl-4-methylpyridin-2-one is sourced from PubChem (CID 172658504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).