3-methoxy-2-methyl-3-pyrrolidin-2-yl-N-(1,3-thiazol-2-ylmethyl)propanethioamide

C13H21N3OS2 — CID 123769848

IUPAC3-methoxy-2-methyl-3-pyrrolidin-2-yl-N-(1,3-thiazol-2-ylmethyl)propanethioamide
SMILESCOC(C1CCCN1)C(C)C(=S)NCc1nccs1
InChIInChI=1S/C13H21N3OS2/c1-9(12(17-2)10-4-3-5-14-10)13(18)16-8-11-15-6-7-19-11/h6-7,9-10,12,14H,3-5,8H2,1-2H3,(H,16,18)
InChIKeyXKZPYDGFGWVLRI-UHFFFAOYSA-N
MW299.47 g/mol
LogP1.96
Rot. Bonds6

About 3-methoxy-2-methyl-3-pyrrolidin-2-yl-N-(1,3-thiazol-2-ylmethyl)propanethioamide

3-methoxy-2-methyl-3-pyrrolidin-2-yl-N-(1,3-thiazol-2-ylmethyl)propanethioamide (PubChem CID 123769848) has the molecular formula C13H21N3OS2 and a molecular weight of 299.47 g/mol. Its IUPAC name is 3-methoxy-2-methyl-3-pyrrolidin-2-yl-N-(1,3-thiazol-2-ylmethyl)propanethioamide.

Molecular Properties

Compound Name3-methoxy-2-methyl-3-pyrrolidin-2-yl-N-(1,3-thiazol-2-ylmethyl)propanethioamide
PubChem CID123769848
Molecular FormulaC13H21N3OS2
Molecular Weight299.47 g/mol
Exact Mass299.11
IUPAC Name3-methoxy-2-methyl-3-pyrrolidin-2-yl-N-(1,3-thiazol-2-ylmethyl)propanethioamide
SMILESCOC(C1CCCN1)C(C)C(=S)NCc1nccs1
InChIInChI=1S/C13H21N3OS2/c1-9(12(17-2)10-4-3-5-14-10)13(18)16-8-11-15-6-7-19-11/h6-7,9-10,12,14H,3-5,8H2,1-2H3,(H,16,18)
InChIKeyXKZPYDGFGWVLRI-UHFFFAOYSA-N
XLogP1.96
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.47
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methyl-3-pyrrolidin-2-yl-N-(1,3-thiazol-2-ylmethyl)propanethioamide?
The IUPAC name of 3-methoxy-2-methyl-3-pyrrolidin-2-yl-N-(1,3-thiazol-2-ylmethyl)propanethioamide (CID 123769848) is 3-methoxy-2-methyl-3-pyrrolidin-2-yl-N-(1,3-thiazol-2-ylmethyl)propanethioamide.
What is the SMILES notation for 3-methoxy-2-methyl-3-pyrrolidin-2-yl-N-(1,3-thiazol-2-ylmethyl)propanethioamide?
The canonical SMILES for 3-methoxy-2-methyl-3-pyrrolidin-2-yl-N-(1,3-thiazol-2-ylmethyl)propanethioamide is COC(C1CCCN1)C(C)C(=S)NCc1nccs1.
What is the InChIKey of 3-methoxy-2-methyl-3-pyrrolidin-2-yl-N-(1,3-thiazol-2-ylmethyl)propanethioamide?
The InChIKey is XKZPYDGFGWVLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS2/c1-9(12(17-2)10-4-3-5-14-10)13(18)16-8-11-15-6-7-19-11/h6-7,9-10,12,14H,3-5,8H2,1-2H3,(H,16,18).
What are the key properties of 3-methoxy-2-methyl-3-pyrrolidin-2-yl-N-(1,3-thiazol-2-ylmethyl)propanethioamide?
3-methoxy-2-methyl-3-pyrrolidin-2-yl-N-(1,3-thiazol-2-ylmethyl)propanethioamide has a molecular weight of 299.47 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methyl-3-pyrrolidin-2-yl-N-(1,3-thiazol-2-ylmethyl)propanethioamide is sourced from PubChem (CID 123769848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).