[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone

C18H17N3OS2 — CID 43046487

IUPAC[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
SMILESO=C(c1ccc[nH]c1=S)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H17N3OS2/c22-18(13-4-3-9-19-16(13)23)21-10-7-12(8-11-21)17-20-14-5-1-2-6-15(14)24-17/h1-6,9,12H,7-8,10-11H2,(H,19,23)
InChIKeyLMVOJBCODXIHPS-UHFFFAOYSA-N
MW355.49 g/mol
LogP4.37
Rot. Bonds2

About [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone (PubChem CID 43046487) has the molecular formula C18H17N3OS2 and a molecular weight of 355.49 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
PubChem CID43046487
Molecular FormulaC18H17N3OS2
Molecular Weight355.49 g/mol
Exact Mass355.08
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
SMILESO=C(c1ccc[nH]c1=S)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H17N3OS2/c22-18(13-4-3-9-19-16(13)23)21-10-7-12(8-11-21)17-20-14-5-1-2-6-15(14)24-17/h1-6,9,12H,7-8,10-11H2,(H,19,23)
InChIKeyLMVOJBCODXIHPS-UHFFFAOYSA-N
XLogP4.37
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-iodophenyl)methanone
CID 21007826
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 1430211
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 24544575
[4-(4-hydroxyphenyl)piperidin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 51329444
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,6-difluorophenyl)methanone
CID 1430879
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(2-methylpropylsulfanyl)phenyl]methanone
CID 21007846
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-bromo-2-fluorophenyl)methanone
CID 17499712
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 27782572
(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 9116960
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
3H-benzimidazol-5-yl-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 21007825
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 51148858

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone (CID 43046487) is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone is O=C(c1ccc[nH]c1=S)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The InChIKey is LMVOJBCODXIHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS2/c22-18(13-4-3-9-19-16(13)23)21-10-7-12(8-11-21)17-20-14-5-1-2-6-15(14)24-17/h1-6,9,12H,7-8,10-11H2,(H,19,23).
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone has a molecular weight of 355.49 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone is sourced from PubChem (CID 43046487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).