(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide

C19H21N3O3S2 — CID 55943119

IUPAC(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ccsc1CN(C)C(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C19H21N3O3S2/c1-13-9-11-26-16(13)12-21(2)19(23)15-7-5-10-22(15)18-14-6-3-4-8-17(14)27(24,25)20-18/h3-4,6,8-9,11,15H,5,7,10,12H2,1-2H3/t15-/m0/s1
InChIKeyAPDZTPRPMSXDEE-HNNXBMFYSA-N
MW403.53 g/mol
LogP2.63
Rot. Bonds3

About (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 55943119) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID55943119
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ccsc1CN(C)C(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C19H21N3O3S2/c1-13-9-11-26-16(13)12-21(2)19(23)15-7-5-10-22(15)18-14-6-3-4-8-17(14)27(24,25)20-18/h3-4,6,8-9,11,15H,5,7,10,12H2,1-2H3/t15-/m0/s1
InChIKeyAPDZTPRPMSXDEE-HNNXBMFYSA-N
XLogP2.63
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide (CID 55943119) is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide is Cc1ccsc1CN(C)C(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is APDZTPRPMSXDEE-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-13-9-11-26-16(13)12-21(2)19(23)15-7-5-10-22(15)18-14-6-3-4-8-17(14)27(24,25)20-18/h3-4,6,8-9,11,15H,5,7,10,12H2,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 403.53 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 55943119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).