2-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]-1,3-benzothiazole

C18H22N4S — CID 97187298

IUPAC2-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]-1,3-benzothiazole
SMILESCC(C)n1ccnc1[C@H]1CCCN(c2nc3ccccc3s2)C1
InChIInChI=1S/C18H22N4S/c1-13(2)22-11-9-19-17(22)14-6-5-10-21(12-14)18-20-15-7-3-4-8-16(15)23-18/h3-4,7-9,11,13-14H,5-6,10,12H2,1-2H3/t14-/m0/s1
InChIKeyWLDDYXMTJZCNPC-AWEZNQCLSA-N
MW326.47 g/mol
LogP4.46
Rot. Bonds3

About 2-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]-1,3-benzothiazole

2-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]-1,3-benzothiazole (PubChem CID 97187298) has the molecular formula C18H22N4S and a molecular weight of 326.47 g/mol. Its IUPAC name is 2-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]-1,3-benzothiazole
PubChem CID97187298
Molecular FormulaC18H22N4S
Molecular Weight326.47 g/mol
Exact Mass326.16
IUPAC Name2-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]-1,3-benzothiazole
SMILESCC(C)n1ccnc1[C@H]1CCCN(c2nc3ccccc3s2)C1
InChIInChI=1S/C18H22N4S/c1-13(2)22-11-9-19-17(22)14-6-5-10-21(12-14)18-20-15-7-3-4-8-16(15)23-18/h3-4,7-9,11,13-14H,5-6,10,12H2,1-2H3/t14-/m0/s1
InChIKeyWLDDYXMTJZCNPC-AWEZNQCLSA-N
XLogP4.46
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]-1,3-benzothiazole
CID 97280397
2-(3-pyrazol-1-ylpiperidin-1-yl)-1,3-benzothiazole
CID 133275836
1-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]ethanol
CID 133397784
(S)-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol
CID 125135401
2-methylsulfanyl-4-[(3R)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]pyrimidine
CID 97192607
N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methylbutanamide
CID 56896130
8-chloro-2-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]quinoline
CID 72919508
methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 113223222
3-(4-fluorophenyl)-6-[(3R)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]pyridazine
CID 97195094
1-(1,3-benzothiazol-2-yl)piperidine-3-carbaldehyde
CID 62664339
(3S)-1-pent-2-ynyl-3-(1-propan-2-ylimidazol-2-yl)piperidine
CID 97195423
N,N-dimethyl-6-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]pyrazin-2-amine
CID 72864312

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]-1,3-benzothiazole (CID 97187298) is 2-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]-1,3-benzothiazole is CC(C)n1ccnc1[C@H]1CCCN(c2nc3ccccc3s2)C1.
What is the InChIKey of 2-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]-1,3-benzothiazole?
The InChIKey is WLDDYXMTJZCNPC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N4S/c1-13(2)22-11-9-19-17(22)14-6-5-10-21(12-14)18-20-15-7-3-4-8-16(15)23-18/h3-4,7-9,11,13-14H,5-6,10,12H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]-1,3-benzothiazole?
2-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]-1,3-benzothiazole has a molecular weight of 326.47 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 97187298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).