2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone

C22H21N3OS3 — CID 31465783

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
SMILESO=C(CSCc1nc2ccccc2s1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C22H21N3OS3/c26-21(14-27-13-20-23-16-5-1-3-7-18(16)28-20)25-11-9-15(10-12-25)22-24-17-6-2-4-8-19(17)29-22/h1-8,15H,9-14H2
InChIKeyMHCAAYTUZYHVOG-UHFFFAOYSA-N
MW439.63 g/mol
LogP5.55
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone (PubChem CID 31465783) has the molecular formula C22H21N3OS3 and a molecular weight of 439.63 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
PubChem CID31465783
Molecular FormulaC22H21N3OS3
Molecular Weight439.63 g/mol
Exact Mass439.08
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
SMILESO=C(CSCc1nc2ccccc2s1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C22H21N3OS3/c26-21(14-27-13-20-23-16-5-1-3-7-18(16)28-20)25-11-9-15(10-12-25)22-24-17-6-2-4-8-19(17)29-22/h1-8,15H,9-14H2
InChIKeyMHCAAYTUZYHVOG-UHFFFAOYSA-N
XLogP5.55
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.63
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(furan-2-ylmethylsulfanyl)ethanone
CID 21007893
2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 27782474
4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119830444
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429148
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 21007904
1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 8623665
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 46399535
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 17411065
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone
CID 56571970
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17398587
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 51276753

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone (CID 31465783) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone is O=C(CSCc1nc2ccccc2s1)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone?
The InChIKey is MHCAAYTUZYHVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS3/c26-21(14-27-13-20-23-16-5-1-3-7-18(16)28-20)25-11-9-15(10-12-25)22-24-17-6-2-4-8-19(17)29-22/h1-8,15H,9-14H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone has a molecular weight of 439.63 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 31465783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).