5-[3-(1,3-benzoxazol-2-yl)propylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine

C17H20N4O2S2 — CID 47059796

IUPAC5-[3-(1,3-benzoxazol-2-yl)propylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
SMILESc1ccc2oc(CCCSc3nnc(NCC4CCCO4)s3)nc2c1
InChIInChI=1S/C17H20N4O2S2/c1-2-7-14-13(6-1)19-15(23-14)8-4-10-24-17-21-20-16(25-17)18-11-12-5-3-9-22-12/h1-2,6-7,12H,3-5,8-11H2,(H,18,20)
InChIKeyQYWCMWBBCHVGGH-UHFFFAOYSA-N
MW376.51 g/mol
LogP4.00
Rot. Bonds8

About 5-[3-(1,3-benzoxazol-2-yl)propylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine

5-[3-(1,3-benzoxazol-2-yl)propylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 47059796) has the molecular formula C17H20N4O2S2 and a molecular weight of 376.51 g/mol. Its IUPAC name is 5-[3-(1,3-benzoxazol-2-yl)propylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[3-(1,3-benzoxazol-2-yl)propylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
PubChem CID47059796
Molecular FormulaC17H20N4O2S2
Molecular Weight376.51 g/mol
Exact Mass376.10
IUPAC Name5-[3-(1,3-benzoxazol-2-yl)propylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
SMILESc1ccc2oc(CCCSc3nnc(NCC4CCCO4)s3)nc2c1
InChIInChI=1S/C17H20N4O2S2/c1-2-7-14-13(6-1)19-15(23-14)8-4-10-24-17-21-20-16(25-17)18-11-12-5-3-9-22-12/h1-2,6-7,12H,3-5,8-11H2,(H,18,20)
InChIKeyQYWCMWBBCHVGGH-UHFFFAOYSA-N
XLogP4.00
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 5-[3-(1,3-benzoxazol-2-yl)propylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[3-(1,3-benzoxazol-2-yl)propylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine (CID 47059796) is 5-[3-(1,3-benzoxazol-2-yl)propylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[3-(1,3-benzoxazol-2-yl)propylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[3-(1,3-benzoxazol-2-yl)propylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine is c1ccc2oc(CCCSc3nnc(NCC4CCCO4)s3)nc2c1.
What is the InChIKey of 5-[3-(1,3-benzoxazol-2-yl)propylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is QYWCMWBBCHVGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S2/c1-2-7-14-13(6-1)19-15(23-14)8-4-10-24-17-21-20-16(25-17)18-11-12-5-3-9-22-12/h1-2,6-7,12H,3-5,8-11H2,(H,18,20).
What are the key properties of 5-[3-(1,3-benzoxazol-2-yl)propylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
5-[3-(1,3-benzoxazol-2-yl)propylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 376.51 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,3-benzoxazol-2-yl)propylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 47059796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).