N-propyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine

C13H23N3O2S — CID 66252880

IUPACN-propyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
SMILESCCCNC1COCC1c1nc(CSCCC)no1
InChIInChI=1S/C13H23N3O2S/c1-3-5-14-11-8-17-7-10(11)13-15-12(16-18-13)9-19-6-4-2/h10-11,14H,3-9H2,1-2H3
InChIKeyNDWVMKSEFSRQBZ-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.19
Rot. Bonds8

About N-propyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine

N-propyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine (PubChem CID 66252880) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is N-propyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine.

Molecular Properties

Compound NameN-propyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
PubChem CID66252880
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC NameN-propyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
SMILESCCCNC1COCC1c1nc(CSCCC)no1
InChIInChI=1S/C13H23N3O2S/c1-3-5-14-11-8-17-7-10(11)13-15-12(16-18-13)9-19-6-4-2/h10-11,14H,3-9H2,1-2H3
InChIKeyNDWVMKSEFSRQBZ-UHFFFAOYSA-N
XLogP2.19
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propyloxolan-3-amine
CID 66252881
4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propyloxolan-3-amine
CID 66252490
3-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propyloxan-4-amine
CID 106474486
N-propyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 82007546
N-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 65134418
4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-N-propyloxolan-3-amine
CID 66252493
4-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)-N-propyloxolan-3-amine
CID 116807168
N-ethyl-4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66246672
2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106525348
N-propyl-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 136984474
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-propyloxolan-3-amine
CID 66251331
4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]-N-propyloxolan-3-amine
CID 66253458

Frequently Asked Questions

What is the IUPAC name of N-propyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The IUPAC name of N-propyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine (CID 66252880) is N-propyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine.
What is the SMILES notation for N-propyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The canonical SMILES for N-propyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine is CCCNC1COCC1c1nc(CSCCC)no1.
What is the InChIKey of N-propyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The InChIKey is NDWVMKSEFSRQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-3-5-14-11-8-17-7-10(11)13-15-12(16-18-13)9-19-6-4-2/h10-11,14H,3-9H2,1-2H3.
What are the key properties of N-propyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
N-propyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine has a molecular weight of 285.41 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine is sourced from PubChem (CID 66252880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).