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

C19H24ClN3O3S2 — CID 55557094

IUPAC[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
SMILESCS(=O)(=O)N1CCCC(C(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)C1
InChIInChI=1S/C19H24ClN3O3S2/c1-28(25,26)23-8-2-3-14(12-23)19(24)22-9-6-13(7-10-22)18-21-16-11-15(20)4-5-17(16)27-18/h4-5,11,13-14H,2-3,6-10,12H2,1H3
InChIKeySYMACMJQRAACMT-UHFFFAOYSA-N
MW442.01 g/mol
LogP3.33
Rot. Bonds3

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

[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone (PubChem CID 55557094) has the molecular formula C19H24ClN3O3S2 and a molecular weight of 442.01 g/mol. Its IUPAC name is [4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone.

Molecular Properties

Compound Name[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
PubChem CID55557094
Molecular FormulaC19H24ClN3O3S2
Molecular Weight442.01 g/mol
Exact Mass441.09
IUPAC Name[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
SMILESCS(=O)(=O)N1CCCC(C(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)C1
InChIInChI=1S/C19H24ClN3O3S2/c1-28(25,26)23-8-2-3-14(12-23)19(24)22-9-6-13(7-10-22)18-21-16-11-15(20)4-5-17(16)27-18/h4-5,11,13-14H,2-3,6-10,12H2,1H3
InChIKeySYMACMJQRAACMT-UHFFFAOYSA-N
XLogP3.33
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.01
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26013824
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 41273997
1-bicyclo[1.1.0]butanyl-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 166427433
[4-(3-chlorophenyl)piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 7029150
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
CID 120797425
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 28559692
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 41419767
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 41419742
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55555673
4-(5-chloro-1,3-benzothiazol-2-yl)-N-(dicyclopropylmethyl)piperidine-1-carboxamide
CID 78856371
1-[5-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 41420051
1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-3-yl)propan-1-one
CID 126810807

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone?
The IUPAC name of [4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone (CID 55557094) is [4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone.
What is the SMILES notation for [4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone?
The canonical SMILES for [4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone is CS(=O)(=O)N1CCCC(C(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)C1.
What is the InChIKey of [4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone?
The InChIKey is SYMACMJQRAACMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3S2/c1-28(25,26)23-8-2-3-14(12-23)19(24)22-9-6-13(7-10-22)18-21-16-11-15(20)4-5-17(16)27-18/h4-5,11,13-14H,2-3,6-10,12H2,1H3.
What are the key properties of [4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone?
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone has a molecular weight of 442.01 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone is sourced from PubChem (CID 55557094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).