[6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone

C21H23N5OS — CID 135091092

IUPAC[6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cncc(N2CCCC(c3nc4ccccc4s3)C2)n1)N1CCCC1
InChIInChI=1S/C21H23N5OS/c27-21(25-9-3-4-10-25)17-12-22-13-19(23-17)26-11-5-6-15(14-26)20-24-16-7-1-2-8-18(16)28-20/h1-2,7-8,12-13,15H,3-6,9-11,14H2
InChIKeyPWDJILGTQNSCTO-UHFFFAOYSA-N
MW393.52 g/mol
LogP3.71
Rot. Bonds3

About [6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone

[6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 135091092) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is [6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID135091092
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name[6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cncc(N2CCCC(c3nc4ccccc4s3)C2)n1)N1CCCC1
InChIInChI=1S/C21H23N5OS/c27-21(25-9-3-4-10-25)17-12-22-13-19(23-17)26-11-5-6-15(14-26)20-24-16-7-1-2-8-18(16)28-20/h1-2,7-8,12-13,15H,3-6,9-11,14H2
InChIKeyPWDJILGTQNSCTO-UHFFFAOYSA-N
XLogP3.71
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 16857587
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
CID 26755514
[6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 131952098
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 8849883
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone
CID 72874396
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]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 9429290
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 43010643
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(diethylamino)phenyl]methanone
CID 9150545
1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 9235019

Frequently Asked Questions

What is the IUPAC name of [6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone (CID 135091092) is [6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone is O=C(c1cncc(N2CCCC(c3nc4ccccc4s3)C2)n1)N1CCCC1.
What is the InChIKey of [6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is PWDJILGTQNSCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c27-21(25-9-3-4-10-25)17-12-22-13-19(23-17)26-11-5-6-15(14-26)20-24-16-7-1-2-8-18(16)28-20/h1-2,7-8,12-13,15H,3-6,9-11,14H2.
What are the key properties of [6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone?
[6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 393.52 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 135091092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).