[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone

C21H19N5OS — CID 8849883

IUPAC[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
SMILESO=C(c1cnn(-c2ccccc2)n1)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C21H19N5OS/c27-21(18-13-22-26(24-18)16-8-2-1-3-9-16)25-12-6-7-15(14-25)20-23-17-10-4-5-11-19(17)28-20/h1-5,8-11,13,15H,6-7,12,14H2/t15-/m0/s1
InChIKeyROJMUBHJFIHLJI-HNNXBMFYSA-N
MW389.48 g/mol
LogP3.90
Rot. Bonds3

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

[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone (PubChem CID 8849883) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
PubChem CID8849883
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
SMILESO=C(c1cnn(-c2ccccc2)n1)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C21H19N5OS/c27-21(18-13-22-26(24-18)16-8-2-1-3-9-16)25-12-6-7-15(14-25)20-23-17-10-4-5-11-19(17)28-20/h1-5,8-11,13,15H,6-7,12,14H2/t15-/m0/s1
InChIKeyROJMUBHJFIHLJI-HNNXBMFYSA-N
XLogP3.90
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(1-methylpyrazol-3-yl)piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 119103853
[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
1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 9235019
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 40723165
[6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 135091092
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 9489157
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
CID 26755514
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 43010643
1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 9429290
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 9224009
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone?
The IUPAC name of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone (CID 8849883) is [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone.
What is the SMILES notation for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone?
The canonical SMILES for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone is O=C(c1cnn(-c2ccccc2)n1)N1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone?
The InChIKey is ROJMUBHJFIHLJI-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19N5OS/c27-21(18-13-22-26(24-18)16-8-2-1-3-9-16)25-12-6-7-15(14-25)20-23-17-10-4-5-11-19(17)28-20/h1-5,8-11,13,15H,6-7,12,14H2/t15-/m0/s1.
What are the key properties of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone?
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone has a molecular weight of 389.48 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone is sourced from PubChem (CID 8849883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).