3-(methoxymethyl)-5-[(3S)-3-(5-methylthiophen-3-yl)pyrrolidin-1-yl]-1,2,4-thiadiazole

C13H17N3OS2 — CID 124735975

IUPAC3-(methoxymethyl)-5-[(3S)-3-(5-methylthiophen-3-yl)pyrrolidin-1-yl]-1,2,4-thiadiazole
SMILESCOCc1nsc(N2CC[C@@H](c3csc(C)c3)C2)n1
InChIInChI=1S/C13H17N3OS2/c1-9-5-11(8-18-9)10-3-4-16(6-10)13-14-12(7-17-2)15-19-13/h5,8,10H,3-4,6-7H2,1-2H3/t10-/m1/s1
InChIKeyOGJWBSXMTFNNFK-SNVBAGLBSA-N
MW295.43 g/mol
LogP3.05
Rot. Bonds4

About 3-(methoxymethyl)-5-[(3S)-3-(5-methylthiophen-3-yl)pyrrolidin-1-yl]-1,2,4-thiadiazole

3-(methoxymethyl)-5-[(3S)-3-(5-methylthiophen-3-yl)pyrrolidin-1-yl]-1,2,4-thiadiazole (PubChem CID 124735975) has the molecular formula C13H17N3OS2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 3-(methoxymethyl)-5-[(3S)-3-(5-methylthiophen-3-yl)pyrrolidin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(methoxymethyl)-5-[(3S)-3-(5-methylthiophen-3-yl)pyrrolidin-1-yl]-1,2,4-thiadiazole
PubChem CID124735975
Molecular FormulaC13H17N3OS2
Molecular Weight295.43 g/mol
Exact Mass295.08
IUPAC Name3-(methoxymethyl)-5-[(3S)-3-(5-methylthiophen-3-yl)pyrrolidin-1-yl]-1,2,4-thiadiazole
SMILESCOCc1nsc(N2CC[C@@H](c3csc(C)c3)C2)n1
InChIInChI=1S/C13H17N3OS2/c1-9-5-11(8-18-9)10-3-4-16(6-10)13-14-12(7-17-2)15-19-13/h5,8,10H,3-4,6-7H2,1-2H3/t10-/m1/s1
InChIKeyOGJWBSXMTFNNFK-SNVBAGLBSA-N
XLogP3.05
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-5-[(3S)-3-(5-methylthiophen-3-yl)pyrrolidin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-(methoxymethyl)-5-[(3S)-3-(5-methylthiophen-3-yl)pyrrolidin-1-yl]-1,2,4-thiadiazole (CID 124735975) is 3-(methoxymethyl)-5-[(3S)-3-(5-methylthiophen-3-yl)pyrrolidin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-(methoxymethyl)-5-[(3S)-3-(5-methylthiophen-3-yl)pyrrolidin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-(methoxymethyl)-5-[(3S)-3-(5-methylthiophen-3-yl)pyrrolidin-1-yl]-1,2,4-thiadiazole is COCc1nsc(N2CC[C@@H](c3csc(C)c3)C2)n1.
What is the InChIKey of 3-(methoxymethyl)-5-[(3S)-3-(5-methylthiophen-3-yl)pyrrolidin-1-yl]-1,2,4-thiadiazole?
The InChIKey is OGJWBSXMTFNNFK-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17N3OS2/c1-9-5-11(8-18-9)10-3-4-16(6-10)13-14-12(7-17-2)15-19-13/h5,8,10H,3-4,6-7H2,1-2H3/t10-/m1/s1.
What are the key properties of 3-(methoxymethyl)-5-[(3S)-3-(5-methylthiophen-3-yl)pyrrolidin-1-yl]-1,2,4-thiadiazole?
3-(methoxymethyl)-5-[(3S)-3-(5-methylthiophen-3-yl)pyrrolidin-1-yl]-1,2,4-thiadiazole has a molecular weight of 295.43 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-5-[(3S)-3-(5-methylthiophen-3-yl)pyrrolidin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 124735975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).