1'-(5-bromo-1,3,4-thiadiazol-2-yl)-5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]

C15H15BrClN3OS — CID 68787993

IUPAC1'-(5-bromo-1,3,4-thiadiazol-2-yl)-5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESClc1cccc2c1CCC1(CCN(c3nnc(Br)s3)CC1)O2
InChIInChI=1S/C15H15BrClN3OS/c16-13-18-19-14(22-13)20-8-6-15(7-9-20)5-4-10-11(17)2-1-3-12(10)21-15/h1-3H,4-9H2
InChIKeyRUPWUTLGKBIOBN-UHFFFAOYSA-N
MW400.73 g/mol
LogP4.32
Rot. Bonds1

About 1'-(5-bromo-1,3,4-thiadiazol-2-yl)-5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]

1'-(5-bromo-1,3,4-thiadiazol-2-yl)-5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine] (PubChem CID 68787993) has the molecular formula C15H15BrClN3OS and a molecular weight of 400.73 g/mol. Its IUPAC name is 1'-(5-bromo-1,3,4-thiadiazol-2-yl)-5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine].

Molecular Properties

Compound Name1'-(5-bromo-1,3,4-thiadiazol-2-yl)-5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]
PubChem CID68787993
Molecular FormulaC15H15BrClN3OS
Molecular Weight400.73 g/mol
Exact Mass398.98
IUPAC Name1'-(5-bromo-1,3,4-thiadiazol-2-yl)-5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESClc1cccc2c1CCC1(CCN(c3nnc(Br)s3)CC1)O2
InChIInChI=1S/C15H15BrClN3OS/c16-13-18-19-14(22-13)20-8-6-15(7-9-20)5-4-10-11(17)2-1-3-12(10)21-15/h1-3H,4-9H2
InChIKeyRUPWUTLGKBIOBN-UHFFFAOYSA-N
XLogP4.32
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.73
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(5-bromo-1,3,4-thiadiazol-2-yl)-5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]?
The IUPAC name of 1'-(5-bromo-1,3,4-thiadiazol-2-yl)-5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine] (CID 68787993) is 1'-(5-bromo-1,3,4-thiadiazol-2-yl)-5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine].
What is the SMILES notation for 1'-(5-bromo-1,3,4-thiadiazol-2-yl)-5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]?
The canonical SMILES for 1'-(5-bromo-1,3,4-thiadiazol-2-yl)-5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine] is Clc1cccc2c1CCC1(CCN(c3nnc(Br)s3)CC1)O2.
What is the InChIKey of 1'-(5-bromo-1,3,4-thiadiazol-2-yl)-5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]?
The InChIKey is RUPWUTLGKBIOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClN3OS/c16-13-18-19-14(22-13)20-8-6-15(7-9-20)5-4-10-11(17)2-1-3-12(10)21-15/h1-3H,4-9H2.
What are the key properties of 1'-(5-bromo-1,3,4-thiadiazol-2-yl)-5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]?
1'-(5-bromo-1,3,4-thiadiazol-2-yl)-5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine] has a molecular weight of 400.73 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(5-bromo-1,3,4-thiadiazol-2-yl)-5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine] is sourced from PubChem (CID 68787993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).