1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine

C14H25N3OS2 — CID 79965995

IUPAC1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine
SMILESCCCNC(Cc1nc(C2CSCCS2)no1)C(C)C
InChIInChI=1S/C14H25N3OS2/c1-4-5-15-11(10(2)3)8-13-16-14(17-18-13)12-9-19-6-7-20-12/h10-12,15H,4-9H2,1-3H3
InChIKeyWJLYOUCBOMZOAO-UHFFFAOYSA-N
MW315.51 g/mol
LogP3.16
Rot. Bonds7

About 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine

1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine (PubChem CID 79965995) has the molecular formula C14H25N3OS2 and a molecular weight of 315.51 g/mol. Its IUPAC name is 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine
PubChem CID79965995
Molecular FormulaC14H25N3OS2
Molecular Weight315.51 g/mol
Exact Mass315.14
IUPAC Name1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine
SMILESCCCNC(Cc1nc(C2CSCCS2)no1)C(C)C
InChIInChI=1S/C14H25N3OS2/c1-4-5-15-11(10(2)3)8-13-16-14(17-18-13)12-9-19-6-7-20-12/h10-12,15H,4-9H2,1-3H3
InChIKeyWJLYOUCBOMZOAO-UHFFFAOYSA-N
XLogP3.16
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.51
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine with MolForge

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Related Compounds

1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine
CID 79966094
3-methyl-N-propyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 80636580
4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 79966386
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine
CID 79966580
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 79966285
1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-methyl-N-propylbutan-2-amine
CID 63347774
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79966384
2-[[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81073059
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine
CID 79965613
3-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)-N-propylbutan-2-amine
CID 63347670
1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine
CID 79970418
3-[2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylpentan-1-amine
CID 79970758

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine?
The IUPAC name of 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine (CID 79965995) is 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine.
What is the SMILES notation for 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine?
The canonical SMILES for 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine is CCCNC(Cc1nc(C2CSCCS2)no1)C(C)C.
What is the InChIKey of 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine?
The InChIKey is WJLYOUCBOMZOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3OS2/c1-4-5-15-11(10(2)3)8-13-16-14(17-18-13)12-9-19-6-7-20-12/h10-12,15H,4-9H2,1-3H3.
What are the key properties of 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine?
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine has a molecular weight of 315.51 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine is sourced from PubChem (CID 79965995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).