2-pyrimidin-2-ylsulfanyl-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone

C13H14N4O2S2 — CID 121150581

IUPAC2-pyrimidin-2-ylsulfanyl-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1ncccn1)N1CCC(Oc2nccs2)C1
InChIInChI=1S/C13H14N4O2S2/c18-11(9-21-12-14-3-1-4-15-12)17-6-2-10(8-17)19-13-16-5-7-20-13/h1,3-5,7,10H,2,6,8-9H2
InChIKeyDVCZKXJHBLDLHO-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.71
Rot. Bonds5

About 2-pyrimidin-2-ylsulfanyl-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone

2-pyrimidin-2-ylsulfanyl-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone (PubChem CID 121150581) has the molecular formula C13H14N4O2S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-pyrimidin-2-ylsulfanyl-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-pyrimidin-2-ylsulfanyl-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
PubChem CID121150581
Molecular FormulaC13H14N4O2S2
Molecular Weight322.41 g/mol
Exact Mass322.06
IUPAC Name2-pyrimidin-2-ylsulfanyl-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1ncccn1)N1CCC(Oc2nccs2)C1
InChIInChI=1S/C13H14N4O2S2/c18-11(9-21-12-14-3-1-4-15-12)17-6-2-10(8-17)19-13-16-5-7-20-13/h1,3-5,7,10H,2,6,8-9H2
InChIKeyDVCZKXJHBLDLHO-UHFFFAOYSA-N
XLogP1.71
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-pyrimidin-2-ylsulfanyl-1-[4-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]piperidin-1-yl]ethanone
CID 90617879
3-(benzenesulfonyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one
CID 121150388
2-(benzimidazol-1-yl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
CID 121150531
phenyl-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]methanone
CID 121150299
2,2-dimethyl-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one
CID 121150296
2-(4-methylphenoxy)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
CID 121150572
2-(tetrazol-1-yl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
CID 121150513
3-(2-bromophenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one
CID 121150437
5,6-dimethyl-3-[2-oxo-2-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethyl]pyrimidin-4-one
CID 121150592
(2-methoxy-3-pyridinyl)-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]methanone
CID 121150505
2-(1,3-benzodioxol-5-yl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
CID 121150602
2-(4-propan-2-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
CID 121150397

Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-2-ylsulfanyl-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-pyrimidin-2-ylsulfanyl-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone (CID 121150581) is 2-pyrimidin-2-ylsulfanyl-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-pyrimidin-2-ylsulfanyl-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-pyrimidin-2-ylsulfanyl-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone is O=C(CSc1ncccn1)N1CCC(Oc2nccs2)C1.
What is the InChIKey of 2-pyrimidin-2-ylsulfanyl-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone?
The InChIKey is DVCZKXJHBLDLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S2/c18-11(9-21-12-14-3-1-4-15-12)17-6-2-10(8-17)19-13-16-5-7-20-13/h1,3-5,7,10H,2,6,8-9H2.
What are the key properties of 2-pyrimidin-2-ylsulfanyl-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone?
2-pyrimidin-2-ylsulfanyl-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone has a molecular weight of 322.41 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-2-ylsulfanyl-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 121150581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).