[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone

C17H21N3OS — CID 46808360

IUPAC[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCN(c2nc3ccccc3s2)CC1)N1CCCC1
InChIInChI=1S/C17H21N3OS/c21-16(19-9-3-4-10-19)13-7-11-20(12-8-13)17-18-14-5-1-2-6-15(14)22-17/h1-2,5-6,13H,3-4,7-12H2
InChIKeyLDIIQKQILJGYDK-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.14
Rot. Bonds2

About [1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 46808360) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is [1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID46808360
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCN(c2nc3ccccc3s2)CC1)N1CCCC1
InChIInChI=1S/C17H21N3OS/c21-16(19-9-3-4-10-19)13-7-11-20(12-8-13)17-18-14-5-1-2-6-15(14)22-17/h1-2,5-6,13H,3-4,7-12H2
InChIKeyLDIIQKQILJGYDK-UHFFFAOYSA-N
XLogP3.14
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
CID 165435526
(2R)-1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370865
1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-2-carboxylic acid
CID 102561478
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 86884571
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 90609321
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 90609427
azepan-1-yl-[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone
CID 15995116
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 4665209
1-(1,3-benzothiazol-2-yl)-N-(4-methylphenyl)piperidine-4-carboxamide
CID 90609323
(4-benzhydrylpiperazin-1-yl)-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone
CID 90611224
cyclopropyl-[4-([1,3]thiazolo[4,5-c]pyridin-2-yl)-1,4-diazepan-1-yl]methanone
CID 165435144
[1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 6625002

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 46808360) is [1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone is O=C(C1CCN(c2nc3ccccc3s2)CC1)N1CCCC1.
What is the InChIKey of [1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is LDIIQKQILJGYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c21-16(19-9-3-4-10-19)13-7-11-20(12-8-13)17-18-14-5-1-2-6-15(14)22-17/h1-2,5-6,13H,3-4,7-12H2.
What are the key properties of [1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 315.44 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 46808360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).