N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-dithiepan-6-amine

C12H15N3OS3 — CID 131907211

IUPACN-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-dithiepan-6-amine
SMILESc1csc(-c2nc(CNC3CSCCSC3)no2)c1
InChIInChI=1S/C12H15N3OS3/c1-2-10(19-3-1)12-14-11(15-16-12)6-13-9-7-17-4-5-18-8-9/h1-3,9,13H,4-8H2
InChIKeyXJBMMLCGCIEUDM-UHFFFAOYSA-N
MW313.47 g/mol
LogP2.74
Rot. Bonds4

About N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-dithiepan-6-amine

N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-dithiepan-6-amine (PubChem CID 131907211) has the molecular formula C12H15N3OS3 and a molecular weight of 313.47 g/mol. Its IUPAC name is N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-dithiepan-6-amine.

Molecular Properties

Compound NameN-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-dithiepan-6-amine
PubChem CID131907211
Molecular FormulaC12H15N3OS3
Molecular Weight313.47 g/mol
Exact Mass313.04
IUPAC NameN-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-dithiepan-6-amine
SMILESc1csc(-c2nc(CNC3CSCCSC3)no2)c1
InChIInChI=1S/C12H15N3OS3/c1-2-10(19-3-1)12-14-11(15-16-12)6-13-9-7-17-4-5-18-8-9/h1-3,9,13H,4-8H2
InChIKeyXJBMMLCGCIEUDM-UHFFFAOYSA-N
XLogP2.74
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-dithiepan-6-amine with MolForge

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Related Compounds

4-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexane-1-carboxylic acid
CID 60809560
N-[[5-(3-bromothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine
CID 63796484
N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]azepane-1-sulfonamide
CID 128953261
N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 70746856
1,1-diphenyl-3-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 100682947
4-fluoro-N-[2-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)ethyl]aniline
CID 1133765
2-methoxy-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentane-1-sulfonamide
CID 166332045
5-thiophen-2-yl-3-(thiophen-3-ylmethyl)-1,2,4-oxadiazole
CID 10014918
N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide
CID 74233190
2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]pentanoic acid
CID 43631483
2,3-difluoro-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 50755903
3,3,3-trifluoro-2-methyl-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]propanoic acid
CID 79791998

Frequently Asked Questions

What is the IUPAC name of N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-dithiepan-6-amine?
The IUPAC name of N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-dithiepan-6-amine (CID 131907211) is N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-dithiepan-6-amine.
What is the SMILES notation for N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-dithiepan-6-amine?
The canonical SMILES for N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-dithiepan-6-amine is c1csc(-c2nc(CNC3CSCCSC3)no2)c1.
What is the InChIKey of N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-dithiepan-6-amine?
The InChIKey is XJBMMLCGCIEUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS3/c1-2-10(19-3-1)12-14-11(15-16-12)6-13-9-7-17-4-5-18-8-9/h1-3,9,13H,4-8H2.
What are the key properties of N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-dithiepan-6-amine?
N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-dithiepan-6-amine has a molecular weight of 313.47 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-dithiepan-6-amine is sourced from PubChem (CID 131907211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).