N-(furan-2-ylmethyl)-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-thiadiazol-2-amine

C16H15N5O2S3 — CID 18142504

IUPACN-(furan-2-ylmethyl)-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESc1coc(CNc2nnc(SCCCc3nc(-c4cccs4)no3)s2)c1
InChIInChI=1S/C16H15N5O2S3/c1-4-11(22-7-1)10-17-15-19-20-16(26-15)25-9-3-6-13-18-14(21-23-13)12-5-2-8-24-12/h1-2,4-5,7-8H,3,6,9-10H2,(H,17,19)
InChIKeyJNDHJEGGVXJYJK-UHFFFAOYSA-N
MW405.53 g/mol
LogP4.58
Rot. Bonds9

About N-(furan-2-ylmethyl)-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-thiadiazol-2-amine

N-(furan-2-ylmethyl)-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 18142504) has the molecular formula C16H15N5O2S3 and a molecular weight of 405.53 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID18142504
Molecular FormulaC16H15N5O2S3
Molecular Weight405.53 g/mol
Exact Mass405.04
IUPAC NameN-(furan-2-ylmethyl)-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESc1coc(CNc2nnc(SCCCc3nc(-c4cccs4)no3)s2)c1
InChIInChI=1S/C16H15N5O2S3/c1-4-11(22-7-1)10-17-15-19-20-16(26-15)25-9-3-6-13-18-14(21-23-13)12-5-2-8-24-12/h1-2,4-5,7-8H,3,6,9-10H2,(H,17,19)
InChIKeyJNDHJEGGVXJYJK-UHFFFAOYSA-N
XLogP4.58
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 N-(furan-2-ylmethyl)-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(furan-2-ylmethyl)-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 18142504) is N-(furan-2-ylmethyl)-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(furan-2-ylmethyl)-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(furan-2-ylmethyl)-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-thiadiazol-2-amine is c1coc(CNc2nnc(SCCCc3nc(-c4cccs4)no3)s2)c1.
What is the InChIKey of N-(furan-2-ylmethyl)-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is JNDHJEGGVXJYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2S3/c1-4-11(22-7-1)10-17-15-19-20-16(26-15)25-9-3-6-13-18-14(21-23-13)12-5-2-8-24-12/h1-2,4-5,7-8H,3,6,9-10H2,(H,17,19).
What are the key properties of N-(furan-2-ylmethyl)-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-(furan-2-ylmethyl)-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 405.53 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 18142504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).