3-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propane-1-sulfonamide

C15H25N3O2S2 — CID 124610046

IUPAC3-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCN1CCC[C@@H](c2nc3c(s2)CCCC3)C1
InChIInChI=1S/C15H25N3O2S2/c16-22(19,20)10-4-9-18-8-3-5-12(11-18)15-17-13-6-1-2-7-14(13)21-15/h12H,1-11H2,(H2,16,19,20)/t12-/m1/s1
InChIKeyCFXZFMLHMBBOLU-GFCCVEGCSA-N
MW343.52 g/mol
LogP1.88
Rot. Bonds5

About 3-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propane-1-sulfonamide

3-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propane-1-sulfonamide (PubChem CID 124610046) has the molecular formula C15H25N3O2S2 and a molecular weight of 343.52 g/mol. Its IUPAC name is 3-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propane-1-sulfonamide
PubChem CID124610046
Molecular FormulaC15H25N3O2S2
Molecular Weight343.52 g/mol
Exact Mass343.14
IUPAC Name3-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCN1CCC[C@@H](c2nc3c(s2)CCCC3)C1
InChIInChI=1S/C15H25N3O2S2/c16-22(19,20)10-4-9-18-8-3-5-12(11-18)15-17-13-6-1-2-7-14(13)21-15/h12H,1-11H2,(H2,16,19,20)/t12-/m1/s1
InChIKeyCFXZFMLHMBBOLU-GFCCVEGCSA-N
XLogP1.88
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propane-1-sulfonamide?
The IUPAC name of 3-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propane-1-sulfonamide (CID 124610046) is 3-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propane-1-sulfonamide.
What is the SMILES notation for 3-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propane-1-sulfonamide?
The canonical SMILES for 3-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propane-1-sulfonamide is NS(=O)(=O)CCCN1CCC[C@@H](c2nc3c(s2)CCCC3)C1.
What is the InChIKey of 3-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propane-1-sulfonamide?
The InChIKey is CFXZFMLHMBBOLU-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H25N3O2S2/c16-22(19,20)10-4-9-18-8-3-5-12(11-18)15-17-13-6-1-2-7-14(13)21-15/h12H,1-11H2,(H2,16,19,20)/t12-/m1/s1.
What are the key properties of 3-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propane-1-sulfonamide?
3-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propane-1-sulfonamide has a molecular weight of 343.52 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propane-1-sulfonamide is sourced from PubChem (CID 124610046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).