N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide

C13H15N3O3S2 — CID 2954359

IUPACN-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
SMILESCC(=O)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1
InChIInChI=1S/C13H15N3O3S2/c1-9(17)14-13-15-11-5-4-10(8-12(11)20-13)21(18,19)16-6-2-3-7-16/h4-5,8H,2-3,6-7H2,1H3,(H,14,15,17)
InChIKeyQXHBXLITXOSRFL-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.04
Rot. Bonds3

About N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide

N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 2954359) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID2954359
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC NameN-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
SMILESCC(=O)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1
InChIInChI=1S/C13H15N3O3S2/c1-9(17)14-13-15-11-5-4-10(8-12(11)20-13)21(18,19)16-6-2-3-7-16/h4-5,8H,2-3,6-7H2,1H3,(H,14,15,17)
InChIKeyQXHBXLITXOSRFL-UHFFFAOYSA-N
XLogP2.04
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide (CID 2954359) is N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide is CC(=O)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1.
What is the InChIKey of N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is QXHBXLITXOSRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S2/c1-9(17)14-13-15-11-5-4-10(8-12(11)20-13)21(18,19)16-6-2-3-7-16/h4-5,8H,2-3,6-7H2,1H3,(H,14,15,17).
What are the key properties of N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 325.42 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 2954359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).