2-(1-bromopropyl)-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3,4-oxadiazole

C14H17BrN2OS — CID 62854381

IUPAC2-(1-bromopropyl)-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3,4-oxadiazole
SMILESCCC(Br)c1nnc(-c2cc3c(s2)CCCCC3)o1
InChIInChI=1S/C14H17BrN2OS/c1-2-10(15)13-16-17-14(18-13)12-8-9-6-4-3-5-7-11(9)19-12/h8,10H,2-7H2,1H3
InChIKeyDUSRXGXQGDDRED-UHFFFAOYSA-N
MW341.27 g/mol
LogP4.91
Rot. Bonds3

About 2-(1-bromopropyl)-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3,4-oxadiazole

2-(1-bromopropyl)-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3,4-oxadiazole (PubChem CID 62854381) has the molecular formula C14H17BrN2OS and a molecular weight of 341.27 g/mol. Its IUPAC name is 2-(1-bromopropyl)-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-bromopropyl)-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3,4-oxadiazole
PubChem CID62854381
Molecular FormulaC14H17BrN2OS
Molecular Weight341.27 g/mol
Exact Mass340.02
IUPAC Name2-(1-bromopropyl)-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3,4-oxadiazole
SMILESCCC(Br)c1nnc(-c2cc3c(s2)CCCCC3)o1
InChIInChI=1S/C14H17BrN2OS/c1-2-10(15)13-16-17-14(18-13)12-8-9-6-4-3-5-7-11(9)19-12/h8,10H,2-7H2,1H3
InChIKeyDUSRXGXQGDDRED-UHFFFAOYSA-N
XLogP4.91
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62071651
N-propyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 112799683
1-[5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 81261598
1-[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-ol
CID 103096145
N-methyl-3-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 55039601
1-[5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 81260885
3-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]cyclobutan-1-ol
CID 126785959
3-methyl-1-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]azetidine-3-carbonitrile
CID 122150160
2-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclohexan-1-amine
CID 112796604
N,N-dimethyl-1-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]cyclobutan-1-amine
CID 126776149
4-ethyl-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazole-5-carboxylic acid
CID 104842572
N,1-dimethyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]pyrazol-4-amine
CID 75507569

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromopropyl)-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1-bromopropyl)-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3,4-oxadiazole (CID 62854381) is 2-(1-bromopropyl)-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-bromopropyl)-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-bromopropyl)-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3,4-oxadiazole is CCC(Br)c1nnc(-c2cc3c(s2)CCCCC3)o1.
What is the InChIKey of 2-(1-bromopropyl)-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3,4-oxadiazole?
The InChIKey is DUSRXGXQGDDRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2OS/c1-2-10(15)13-16-17-14(18-13)12-8-9-6-4-3-5-7-11(9)19-12/h8,10H,2-7H2,1H3.
What are the key properties of 2-(1-bromopropyl)-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3,4-oxadiazole?
2-(1-bromopropyl)-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3,4-oxadiazole has a molecular weight of 341.27 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromopropyl)-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 62854381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).