1-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]piperidine-4-carboxamide

C15H17N3O5S — CID 662407

IUPAC1-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1
InChIInChI=1S/C15H17N3O5S/c16-14(20)10-5-7-17(8-6-10)13(19)9-18-15(21)11-3-1-2-4-12(11)24(18,22)23/h1-4,10H,5-9H2,(H2,16,20)
InChIKeyBNXQQFHJKJYWTR-UHFFFAOYSA-N
MW351.38 g/mol
LogP-0.44
Rot. Bonds3

About 1-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]piperidine-4-carboxamide

1-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]piperidine-4-carboxamide (PubChem CID 662407) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is 1-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]piperidine-4-carboxamide
PubChem CID662407
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name1-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1
InChIInChI=1S/C15H17N3O5S/c16-14(20)10-5-7-17(8-6-10)13(19)9-18-15(21)11-3-1-2-4-12(11)24(18,22)23/h1-4,10H,5-9H2,(H2,16,20)
InChIKeyBNXQQFHJKJYWTR-UHFFFAOYSA-N
XLogP-0.44
TPSA117.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]piperidine-4-carboxamide (CID 662407) is 1-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1.
What is the InChIKey of 1-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]piperidine-4-carboxamide?
The InChIKey is BNXQQFHJKJYWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5S/c16-14(20)10-5-7-17(8-6-10)13(19)9-18-15(21)11-3-1-2-4-12(11)24(18,22)23/h1-4,10H,5-9H2,(H2,16,20).
What are the key properties of 1-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]piperidine-4-carboxamide?
1-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]piperidine-4-carboxamide has a molecular weight of 351.38 g/mol, XLogP of -0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 662407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).