6,7-dimethyl-1'-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one

C21H21N3O2S2 — CID 108774617

IUPAC6,7-dimethyl-1'-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc2c(cc1C)C(=O)CC1(CCN(c3nnc(-c4cccs4)s3)CC1)O2
InChIInChI=1S/C21H21N3O2S2/c1-13-10-15-16(25)12-21(26-17(15)11-14(13)2)5-7-24(8-6-21)20-23-22-19(28-20)18-4-3-9-27-18/h3-4,9-11H,5-8,12H2,1-2H3
InChIKeyJUAREQNRPJXOAB-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.89
Rot. Bonds2

About 6,7-dimethyl-1'-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one

6,7-dimethyl-1'-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108774617) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 6,7-dimethyl-1'-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6,7-dimethyl-1'-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108774617
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC Name6,7-dimethyl-1'-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc2c(cc1C)C(=O)CC1(CCN(c3nnc(-c4cccs4)s3)CC1)O2
InChIInChI=1S/C21H21N3O2S2/c1-13-10-15-16(25)12-21(26-17(15)11-14(13)2)5-7-24(8-6-21)20-23-22-19(28-20)18-4-3-9-27-18/h3-4,9-11H,5-8,12H2,1-2H3
InChIKeyJUAREQNRPJXOAB-UHFFFAOYSA-N
XLogP4.89
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-1'-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6,7-dimethyl-1'-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108774617) is 6,7-dimethyl-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 6,7-dimethyl-1'-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6,7-dimethyl-1'-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc2c(cc1C)C(=O)CC1(CCN(c3nnc(-c4cccs4)s3)CC1)O2.
What is the InChIKey of 6,7-dimethyl-1'-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is JUAREQNRPJXOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-13-10-15-16(25)12-21(26-17(15)11-14(13)2)5-7-24(8-6-21)20-23-22-19(28-20)18-4-3-9-27-18/h3-4,9-11H,5-8,12H2,1-2H3.
What are the key properties of 6,7-dimethyl-1'-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
6,7-dimethyl-1'-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 411.55 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-1'-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108774617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).