6-chloro-N-spiro[1,4-dihydroimidazole-5,3'-1-azabicyclo[2.2.2]octane]-2-yl-1,3-benzothiazol-2-amine

C16H18ClN5S — CID 72709587

IUPAC6-chloro-N-spiro[1,4-dihydroimidazole-5,3'-1-azabicyclo[2.2.2]octane]-2-yl-1,3-benzothiazol-2-amine
SMILESClc1ccc2nc(NC3=NCC4(CN5CCC4CC5)N3)sc2c1
InChIInChI=1S/C16H18ClN5S/c17-11-1-2-12-13(7-11)23-15(19-12)20-14-18-8-16(21-14)9-22-5-3-10(16)4-6-22/h1-2,7,10H,3-6,8-9H2,(H2,18,19,20,21)
InChIKeyYOWPJBDLRHBQKH-UHFFFAOYSA-N
MW347.88 g/mol
LogP2.79
Rot. Bonds1

About 6-chloro-N-spiro[1,4-dihydroimidazole-5,3'-1-azabicyclo[2.2.2]octane]-2-yl-1,3-benzothiazol-2-amine

6-chloro-N-spiro[1,4-dihydroimidazole-5,3'-1-azabicyclo[2.2.2]octane]-2-yl-1,3-benzothiazol-2-amine (PubChem CID 72709587) has the molecular formula C16H18ClN5S and a molecular weight of 347.88 g/mol. Its IUPAC name is 6-chloro-N-spiro[1,4-dihydroimidazole-5,3'-1-azabicyclo[2.2.2]octane]-2-yl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-chloro-N-spiro[1,4-dihydroimidazole-5,3'-1-azabicyclo[2.2.2]octane]-2-yl-1,3-benzothiazol-2-amine
PubChem CID72709587
Molecular FormulaC16H18ClN5S
Molecular Weight347.88 g/mol
Exact Mass347.10
IUPAC Name6-chloro-N-spiro[1,4-dihydroimidazole-5,3'-1-azabicyclo[2.2.2]octane]-2-yl-1,3-benzothiazol-2-amine
SMILESClc1ccc2nc(NC3=NCC4(CN5CCC4CC5)N3)sc2c1
InChIInChI=1S/C16H18ClN5S/c17-11-1-2-12-13(7-11)23-15(19-12)20-14-18-8-16(21-14)9-22-5-3-10(16)4-6-22/h1-2,7,10H,3-6,8-9H2,(H2,18,19,20,21)
InChIKeyYOWPJBDLRHBQKH-UHFFFAOYSA-N
XLogP2.79
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.88
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-spiro[1,4-dihydroimidazole-5,3'-1-azabicyclo[2.2.2]octane]-2-yl-1,3-benzothiazol-2-amine?
The IUPAC name of 6-chloro-N-spiro[1,4-dihydroimidazole-5,3'-1-azabicyclo[2.2.2]octane]-2-yl-1,3-benzothiazol-2-amine (CID 72709587) is 6-chloro-N-spiro[1,4-dihydroimidazole-5,3'-1-azabicyclo[2.2.2]octane]-2-yl-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-chloro-N-spiro[1,4-dihydroimidazole-5,3'-1-azabicyclo[2.2.2]octane]-2-yl-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-chloro-N-spiro[1,4-dihydroimidazole-5,3'-1-azabicyclo[2.2.2]octane]-2-yl-1,3-benzothiazol-2-amine is Clc1ccc2nc(NC3=NCC4(CN5CCC4CC5)N3)sc2c1.
What is the InChIKey of 6-chloro-N-spiro[1,4-dihydroimidazole-5,3'-1-azabicyclo[2.2.2]octane]-2-yl-1,3-benzothiazol-2-amine?
The InChIKey is YOWPJBDLRHBQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5S/c17-11-1-2-12-13(7-11)23-15(19-12)20-14-18-8-16(21-14)9-22-5-3-10(16)4-6-22/h1-2,7,10H,3-6,8-9H2,(H2,18,19,20,21).
What are the key properties of 6-chloro-N-spiro[1,4-dihydroimidazole-5,3'-1-azabicyclo[2.2.2]octane]-2-yl-1,3-benzothiazol-2-amine?
6-chloro-N-spiro[1,4-dihydroimidazole-5,3'-1-azabicyclo[2.2.2]octane]-2-yl-1,3-benzothiazol-2-amine has a molecular weight of 347.88 g/mol, XLogP of 2.79, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-spiro[1,4-dihydroimidazole-5,3'-1-azabicyclo[2.2.2]octane]-2-yl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 72709587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).