3-pyridin-4-yl-5-(3-thieno[2,3-d]pyrimidin-4-ylsulfanylpropyl)-1,2,4-oxadiazole

C16H13N5OS2 — CID 16583265

IUPAC3-pyridin-4-yl-5-(3-thieno[2,3-d]pyrimidin-4-ylsulfanylpropyl)-1,2,4-oxadiazole
SMILESc1cc(-c2noc(CCCSc3ncnc4sccc34)n2)ccn1
InChIInChI=1S/C16H13N5OS2/c1(8-23-15-12-5-9-24-16(12)19-10-18-15)2-13-20-14(21-22-13)11-3-6-17-7-4-11/h3-7,9-10H,1-2,8H2
InChIKeyCTXMGCFFEAQHDH-UHFFFAOYSA-N
MW355.45 g/mol
LogP3.86
Rot. Bonds6

About 3-pyridin-4-yl-5-(3-thieno[2,3-d]pyrimidin-4-ylsulfanylpropyl)-1,2,4-oxadiazole

3-pyridin-4-yl-5-(3-thieno[2,3-d]pyrimidin-4-ylsulfanylpropyl)-1,2,4-oxadiazole (PubChem CID 16583265) has the molecular formula C16H13N5OS2 and a molecular weight of 355.45 g/mol. Its IUPAC name is 3-pyridin-4-yl-5-(3-thieno[2,3-d]pyrimidin-4-ylsulfanylpropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-pyridin-4-yl-5-(3-thieno[2,3-d]pyrimidin-4-ylsulfanylpropyl)-1,2,4-oxadiazole
PubChem CID16583265
Molecular FormulaC16H13N5OS2
Molecular Weight355.45 g/mol
Exact Mass355.06
IUPAC Name3-pyridin-4-yl-5-(3-thieno[2,3-d]pyrimidin-4-ylsulfanylpropyl)-1,2,4-oxadiazole
SMILESc1cc(-c2noc(CCCSc3ncnc4sccc34)n2)ccn1
InChIInChI=1S/C16H13N5OS2/c1(8-23-15-12-5-9-24-16(12)19-10-18-15)2-13-20-14(21-22-13)11-3-6-17-7-4-11/h3-7,9-10H,1-2,8H2
InChIKeyCTXMGCFFEAQHDH-UHFFFAOYSA-N
XLogP3.86
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-5-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 7889538
3-(4-propan-2-ylphenyl)-5-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 8522998
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7742545
5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 16583200
5-(3-naphthalen-2-ylsulfanylpropyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16583186
5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16625017
5-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16583197
5-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 78851641
3-propyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
CID 16583234
3-(4-fluorophenyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
CID 112809502
3-(4-methyl-2-pyridinyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
CID 16625332
4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 63347367

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-yl-5-(3-thieno[2,3-d]pyrimidin-4-ylsulfanylpropyl)-1,2,4-oxadiazole?
The IUPAC name of 3-pyridin-4-yl-5-(3-thieno[2,3-d]pyrimidin-4-ylsulfanylpropyl)-1,2,4-oxadiazole (CID 16583265) is 3-pyridin-4-yl-5-(3-thieno[2,3-d]pyrimidin-4-ylsulfanylpropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-pyridin-4-yl-5-(3-thieno[2,3-d]pyrimidin-4-ylsulfanylpropyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-pyridin-4-yl-5-(3-thieno[2,3-d]pyrimidin-4-ylsulfanylpropyl)-1,2,4-oxadiazole is c1cc(-c2noc(CCCSc3ncnc4sccc34)n2)ccn1.
What is the InChIKey of 3-pyridin-4-yl-5-(3-thieno[2,3-d]pyrimidin-4-ylsulfanylpropyl)-1,2,4-oxadiazole?
The InChIKey is CTXMGCFFEAQHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS2/c1(8-23-15-12-5-9-24-16(12)19-10-18-15)2-13-20-14(21-22-13)11-3-6-17-7-4-11/h3-7,9-10H,1-2,8H2.
What are the key properties of 3-pyridin-4-yl-5-(3-thieno[2,3-d]pyrimidin-4-ylsulfanylpropyl)-1,2,4-oxadiazole?
3-pyridin-4-yl-5-(3-thieno[2,3-d]pyrimidin-4-ylsulfanylpropyl)-1,2,4-oxadiazole has a molecular weight of 355.45 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-yl-5-(3-thieno[2,3-d]pyrimidin-4-ylsulfanylpropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 16583265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).