[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-thiophen-3-ylmethanone

C17H16N2OS2 — CID 27782572

IUPAC[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C17H16N2OS2/c20-17(13-7-10-21-11-13)19-8-5-12(6-9-19)16-18-14-3-1-2-4-15(14)22-16/h1-4,7,10-12H,5-6,8-9H2
InChIKeyBNGUSXQKZKZYIO-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.38
Rot. Bonds2

About [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-thiophen-3-ylmethanone

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 27782572) has the molecular formula C17H16N2OS2 and a molecular weight of 328.46 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-thiophen-3-ylmethanone
PubChem CID27782572
Molecular FormulaC17H16N2OS2
Molecular Weight328.46 g/mol
Exact Mass328.07
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C17H16N2OS2/c20-17(13-7-10-21-11-13)19-8-5-12(6-9-19)16-18-14-3-1-2-4-15(14)22-16/h1-4,7,10-12H,5-6,8-9H2
InChIKeyBNGUSXQKZKZYIO-UHFFFAOYSA-N
XLogP4.38
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-iodophenyl)methanone
CID 25485731
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9218722
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
CID 8751869
4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]thiophene-2-sulfonamide
CID 134061805
[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-iodophenyl)methanone
CID 21007826
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-ethylsulfanylphenyl)methanone
CID 16857485
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 9218650
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]-(3-methylsulfonylphenyl)methanone
CID 9218663
[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 8925700

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-thiophen-3-ylmethanone (CID 27782572) is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is BNGUSXQKZKZYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS2/c20-17(13-7-10-21-11-13)19-8-5-12(6-9-19)16-18-14-3-1-2-4-15(14)22-16/h1-4,7,10-12H,5-6,8-9H2.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-thiophen-3-ylmethanone?
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 328.46 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 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]-thiophen-3-ylmethanone is sourced from PubChem (CID 27782572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).