1-bicyclo[1.1.0]butanyl-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone

C17H17ClN2OS — CID 166427433

IUPAC1-bicyclo[1.1.0]butanyl-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
SMILESO=C(N1CCC(c2nc3cc(Cl)ccc3s2)CC1)C12CC1C2
InChIInChI=1S/C17H17ClN2OS/c18-12-1-2-14-13(7-12)19-15(22-14)10-3-5-20(6-4-10)16(21)17-8-11(17)9-17/h1-2,7,10-11H,3-6,8-9H2
InChIKeyAEOLUVVMQCBLDZ-UHFFFAOYSA-N
MW332.86 g/mol
LogP4.07
Rot. Bonds2

About 1-bicyclo[1.1.0]butanyl-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone

1-bicyclo[1.1.0]butanyl-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone (PubChem CID 166427433) has the molecular formula C17H17ClN2OS and a molecular weight of 332.86 g/mol. Its IUPAC name is 1-bicyclo[1.1.0]butanyl-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name1-bicyclo[1.1.0]butanyl-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
PubChem CID166427433
Molecular FormulaC17H17ClN2OS
Molecular Weight332.86 g/mol
Exact Mass332.08
IUPAC Name1-bicyclo[1.1.0]butanyl-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
SMILESO=C(N1CCC(c2nc3cc(Cl)ccc3s2)CC1)C12CC1C2
InChIInChI=1S/C17H17ClN2OS/c18-12-1-2-14-13(7-12)19-15(22-14)10-3-5-20(6-4-10)16(21)17-8-11(17)9-17/h1-2,7,10-11H,3-6,8-9H2
InChIKeyAEOLUVVMQCBLDZ-UHFFFAOYSA-N
XLogP4.07
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-bicyclo[1.1.0]butanyl-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

4-(5-chloro-1,3-benzothiazol-2-yl)-N-(dicyclopropylmethyl)piperidine-1-carboxamide
CID 78856371
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloroquinolin-6-yl)methanone
CID 55822610
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 41419742
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 41419767
1-[5-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 41420051
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methylquinolin-4-yl)methanone
CID 41419848
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
CID 120797425
1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-3-yl)propan-1-one
CID 126810807
(E)-1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 33289863
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55557094
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone
CID 55638109
3-[[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione
CID 41419934

Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[1.1.0]butanyl-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone?
The IUPAC name of 1-bicyclo[1.1.0]butanyl-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone (CID 166427433) is 1-bicyclo[1.1.0]butanyl-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for 1-bicyclo[1.1.0]butanyl-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for 1-bicyclo[1.1.0]butanyl-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone is O=C(N1CCC(c2nc3cc(Cl)ccc3s2)CC1)C12CC1C2.
What is the InChIKey of 1-bicyclo[1.1.0]butanyl-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone?
The InChIKey is AEOLUVVMQCBLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2OS/c18-12-1-2-14-13(7-12)19-15(22-14)10-3-5-20(6-4-10)16(21)17-8-11(17)9-17/h1-2,7,10-11H,3-6,8-9H2.
What are the key properties of 1-bicyclo[1.1.0]butanyl-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone?
1-bicyclo[1.1.0]butanyl-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone has a molecular weight of 332.86 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[1.1.0]butanyl-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 166427433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).