6-methoxy-1'-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one

C20H19N3O3S2 — CID 108774840

IUPAC6-methoxy-1'-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc2c(c1)C(=O)CC1(CCN(c3nnc(-c4cccs4)s3)CC1)O2
InChIInChI=1S/C20H19N3O3S2/c1-25-13-4-5-16-14(11-13)15(24)12-20(26-16)6-8-23(9-7-20)19-22-21-18(28-19)17-3-2-10-27-17/h2-5,10-11H,6-9,12H2,1H3
InChIKeyWKRKDTXUSKJYDI-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.28
Rot. Bonds3

About 6-methoxy-1'-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one

6-methoxy-1'-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108774840) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 6-methoxy-1'-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-methoxy-1'-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108774840
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC Name6-methoxy-1'-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc2c(c1)C(=O)CC1(CCN(c3nnc(-c4cccs4)s3)CC1)O2
InChIInChI=1S/C20H19N3O3S2/c1-25-13-4-5-16-14(11-13)15(24)12-20(26-16)6-8-23(9-7-20)19-22-21-18(28-19)17-3-2-10-27-17/h2-5,10-11H,6-9,12H2,1H3
InChIKeyWKRKDTXUSKJYDI-UHFFFAOYSA-N
XLogP4.28
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1'-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-methoxy-1'-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108774840) is 6-methoxy-1'-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-methoxy-1'-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-methoxy-1'-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one is COc1ccc2c(c1)C(=O)CC1(CCN(c3nnc(-c4cccs4)s3)CC1)O2.
What is the InChIKey of 6-methoxy-1'-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is WKRKDTXUSKJYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c1-25-13-4-5-16-14(11-13)15(24)12-20(26-16)6-8-23(9-7-20)19-22-21-18(28-19)17-3-2-10-27-17/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of 6-methoxy-1'-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
6-methoxy-1'-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 413.52 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1'-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108774840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).