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(3R)-1-ethyl-5-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidine-3-carboxamide

C16H23N3O2S — CID 95309842

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3R)-1-ethyl-5-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidine-3-carboxamide
SMILESCCN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O
InChIInChI=1S/C16H23N3O2S/c1-2-19-10-11(9-15(19)20)16(21)17-8-7-14-18-12-5-3-4-6-13(12)22-14/h11H,2-10H2,1H3,(H,17,21)/t11-/m1/s1
InChIKeyOTEKAPCHUFFOGF-LLVKDONJSA-N
MW321.45 g/mol
LogP1.55
Rot. Bonds5

About (3R)-1-ethyl-5-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidine-3-carboxamide

(3R)-1-ethyl-5-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidine-3-carboxamide (PubChem CID 95309842) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is (3R)-1-ethyl-5-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-ethyl-5-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidine-3-carboxamide
PubChem CID95309842
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name(3R)-1-ethyl-5-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidine-3-carboxamide
SMILESCCN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O
InChIInChI=1S/C16H23N3O2S/c1-2-19-10-11(9-15(19)20)16(21)17-8-7-14-18-12-5-3-4-6-13(12)22-14/h11H,2-10H2,1H3,(H,17,21)/t11-/m1/s1
InChIKeyOTEKAPCHUFFOGF-LLVKDONJSA-N
XLogP1.55
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-ethyl-5-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-ethyl-5-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidine-3-carboxamide (CID 95309842) is (3R)-1-ethyl-5-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-ethyl-5-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-ethyl-5-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidine-3-carboxamide is CCN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O.
What is the InChIKey of (3R)-1-ethyl-5-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidine-3-carboxamide?
The InChIKey is OTEKAPCHUFFOGF-LLVKDONJSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-2-19-10-11(9-15(19)20)16(21)17-8-7-14-18-12-5-3-4-6-13(12)22-14/h11H,2-10H2,1H3,(H,17,21)/t11-/m1/s1.
What are the key properties of (3R)-1-ethyl-5-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidine-3-carboxamide?
(3R)-1-ethyl-5-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidine-3-carboxamide has a molecular weight of 321.45 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-ethyl-5-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 95309842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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