2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

C18H22N4O4S3 — CID 30360225

IUPAC2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCCCCSc1nnc(SCc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)s1
InChIInChI=1S/C18H22N4O4S3/c1-5-6-7-27-17-21-22-18(29-17)28-10-14-19-20-16(26-14)11-8-12(23-2)15(25-4)13(9-11)24-3/h8-9H,5-7,10H2,1-4H3
InChIKeyRCSXWFVVBWHCBJ-UHFFFAOYSA-N
MW454.60 g/mol
LogP4.80
Rot. Bonds11

About 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 30360225) has the molecular formula C18H22N4O4S3 and a molecular weight of 454.60 g/mol. Its IUPAC name is 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
PubChem CID30360225
Molecular FormulaC18H22N4O4S3
Molecular Weight454.60 g/mol
Exact Mass454.08
IUPAC Name2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCCCCSc1nnc(SCc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)s1
InChIInChI=1S/C18H22N4O4S3/c1-5-6-7-27-17-21-22-18(29-17)28-10-14-19-20-16(26-14)11-8-12(23-2)15(25-4)13(9-11)24-3/h8-9H,5-7,10H2,1-4H3
InChIKeyRCSXWFVVBWHCBJ-UHFFFAOYSA-N
XLogP4.80
TPSA92.39 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (CID 30360225) is 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole is CCCCSc1nnc(SCc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)s1.
What is the InChIKey of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is RCSXWFVVBWHCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S3/c1-5-6-7-27-17-21-22-18(29-17)28-10-14-19-20-16(26-14)11-8-12(23-2)15(25-4)13(9-11)24-3/h8-9H,5-7,10H2,1-4H3.
What are the key properties of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 454.60 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 30360225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).