5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine

C14H14N6O3S2 — CID 39069481

IUPAC5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(SCc2nc(-c3cccc([N+](=O)[O-])c3)no2)s1
InChIInChI=1S/C14H14N6O3S2/c1-2-6-15-13-17-18-14(25-13)24-8-11-16-12(19-23-11)9-4-3-5-10(7-9)20(21)22/h3-5,7H,2,6,8H2,1H3,(H,15,17)
InChIKeyGKWANXZGJWRXJM-UHFFFAOYSA-N
MW378.44 g/mol
LogP3.61
Rot. Bonds8

About 5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine

5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine (PubChem CID 39069481) has the molecular formula C14H14N6O3S2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine
PubChem CID39069481
Molecular FormulaC14H14N6O3S2
Molecular Weight378.44 g/mol
Exact Mass378.06
IUPAC Name5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(SCc2nc(-c3cccc([N+](=O)[O-])c3)no2)s1
InChIInChI=1S/C14H14N6O3S2/c1-2-6-15-13-17-18-14(25-13)24-8-11-16-12(19-23-11)9-4-3-5-10(7-9)20(21)22/h3-5,7H,2,6,8H2,1H3,(H,15,17)
InChIKeyGKWANXZGJWRXJM-UHFFFAOYSA-N
XLogP3.61
TPSA119.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 55095768
N-(3-methoxyphenyl)-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 55733096
5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 139073448
5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 39064805
5-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 7999718
N-[(4-fluorophenyl)methyl]-5-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 24522348
2-benzyl-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 46686008
3-(4-tert-butylphenyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 39060337
5-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 42021243
5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 39073389
ethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474664
2,3-dimethyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65261765

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine (CID 39069481) is 5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine is CCCNc1nnc(SCc2nc(-c3cccc([N+](=O)[O-])c3)no2)s1.
What is the InChIKey of 5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The InChIKey is GKWANXZGJWRXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O3S2/c1-2-6-15-13-17-18-14(25-13)24-8-11-16-12(19-23-11)9-4-3-5-10(7-9)20(21)22/h3-5,7H,2,6,8H2,1H3,(H,15,17).
What are the key properties of 5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine?
5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine has a molecular weight of 378.44 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 39069481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).