1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide

C16H20N4O3S — CID 119450909

IUPAC1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide
SMILESO=C(NC1CCNC1)C1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H20N4O3S/c21-16(18-11-7-8-17-10-11)13-5-3-9-20(13)15-12-4-1-2-6-14(12)24(22,23)19-15/h1-2,4,6,11,13,17H,3,5,7-10H2,(H,18,21)
InChIKeyGMYMPNFAZHEQPP-UHFFFAOYSA-N
MW348.43 g/mol
LogP0.08
Rot. Bonds2

About 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide

1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide (PubChem CID 119450909) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide
PubChem CID119450909
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide
SMILESO=C(NC1CCNC1)C1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H20N4O3S/c21-16(18-11-7-8-17-10-11)13-5-3-9-20(13)15-12-4-1-2-6-14(12)24(22,23)19-15/h1-2,4,6,11,13,17H,3,5,7-10H2,(H,18,21)
InChIKeyGMYMPNFAZHEQPP-UHFFFAOYSA-N
XLogP0.08
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide?
The IUPAC name of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide (CID 119450909) is 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide is O=C(NC1CCNC1)C1CCCN1C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide?
The InChIKey is GMYMPNFAZHEQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c21-16(18-11-7-8-17-10-11)13-5-3-9-20(13)15-12-4-1-2-6-14(12)24(22,23)19-15/h1-2,4,6,11,13,17H,3,5,7-10H2,(H,18,21).
What are the key properties of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide?
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide has a molecular weight of 348.43 g/mol, XLogP of 0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 119450909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).