3-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one

C23H18FN3O3S — CID 90491152

IUPAC3-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCCC(c2nnc(-c3ccccc3F)s2)C1
InChIInChI=1S/C23H18FN3O3S/c24-18-9-3-2-8-16(18)21-26-25-20(31-21)15-7-5-11-27(13-15)22(28)17-12-14-6-1-4-10-19(14)30-23(17)29/h1-4,6,8-10,12,15H,5,7,11,13H2
InChIKeyVLZNKEAVUWQDIC-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.47
Rot. Bonds3

About 3-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one

3-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one (PubChem CID 90491152) has the molecular formula C23H18FN3O3S and a molecular weight of 435.48 g/mol. Its IUPAC name is 3-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one
PubChem CID90491152
Molecular FormulaC23H18FN3O3S
Molecular Weight435.48 g/mol
Exact Mass435.11
IUPAC Name3-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCCC(c2nnc(-c3ccccc3F)s2)C1
InChIInChI=1S/C23H18FN3O3S/c24-18-9-3-2-8-16(18)21-26-25-20(31-21)15-7-5-11-27(13-15)22(28)17-12-14-6-1-4-10-19(14)30-23(17)29/h1-4,6,8-10,12,15H,5,7,11,13H2
InChIKeyVLZNKEAVUWQDIC-UHFFFAOYSA-N
XLogP4.47
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-benzofuran-2-yl-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
CID 90491115
N-(2-fluorophenyl)-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide
CID 90491194
(4-bromophenyl)-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
CID 90491079
[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(4-phenylphenyl)methanone
CID 121069798
(3-bromophenyl)-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
CID 90491078
N-cyclopentyl-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide
CID 90540320
[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(2-phenyl-1,3-oxazol-5-yl)methanone
CID 90540310
6-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one
CID 71780374
N-(3,4-dichlorophenyl)-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide
CID 90491191
3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one
CID 121069268
[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 90491137
1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 90540311

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one (CID 90491152) is 3-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one is O=C(c1cc2ccccc2oc1=O)N1CCCC(c2nnc(-c3ccccc3F)s2)C1.
What is the InChIKey of 3-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one?
The InChIKey is VLZNKEAVUWQDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O3S/c24-18-9-3-2-8-16(18)21-26-25-20(31-21)15-7-5-11-27(13-15)22(28)17-12-14-6-1-4-10-19(14)30-23(17)29/h1-4,6,8-10,12,15H,5,7,11,13H2.
What are the key properties of 3-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one?
3-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one has a molecular weight of 435.48 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 90491152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).