N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-6-fluoro-2-methylquinoline-4-carboxamide

C23H16FN5O3S — CID 108802563

IUPACN-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-6-fluoro-2-methylquinoline-4-carboxamide
SMILESCc1cc(C(=O)Nc2nnc(CCN3C(=O)c4ccccc4C3=O)s2)c2cc(F)ccc2n1
InChIInChI=1S/C23H16FN5O3S/c1-12-10-17(16-11-13(24)6-7-18(16)25-12)20(30)26-23-28-27-19(33-23)8-9-29-21(31)14-4-2-3-5-15(14)22(29)32/h2-7,10-11H,8-9H2,1H3,(H,26,28,30)
InChIKeyCDOGUFWIMZOGPJ-UHFFFAOYSA-N
MW461.48 g/mol
LogP3.62
Rot. Bonds5

About N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-6-fluoro-2-methylquinoline-4-carboxamide

N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-6-fluoro-2-methylquinoline-4-carboxamide (PubChem CID 108802563) has the molecular formula C23H16FN5O3S and a molecular weight of 461.48 g/mol. Its IUPAC name is N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-6-fluoro-2-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-6-fluoro-2-methylquinoline-4-carboxamide
PubChem CID108802563
Molecular FormulaC23H16FN5O3S
Molecular Weight461.48 g/mol
Exact Mass461.10
IUPAC NameN-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-6-fluoro-2-methylquinoline-4-carboxamide
SMILESCc1cc(C(=O)Nc2nnc(CCN3C(=O)c4ccccc4C3=O)s2)c2cc(F)ccc2n1
InChIInChI=1S/C23H16FN5O3S/c1-12-10-17(16-11-13(24)6-7-18(16)25-12)20(30)26-23-28-27-19(33-23)8-9-29-21(31)14-4-2-3-5-15(14)22(29)32/h2-7,10-11H,8-9H2,1H3,(H,26,28,30)
InChIKeyCDOGUFWIMZOGPJ-UHFFFAOYSA-N
XLogP3.62
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-6-fluoro-2-methylquinoline-4-carboxamide?
The IUPAC name of N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-6-fluoro-2-methylquinoline-4-carboxamide (CID 108802563) is N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-6-fluoro-2-methylquinoline-4-carboxamide.
What is the SMILES notation for N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-6-fluoro-2-methylquinoline-4-carboxamide?
The canonical SMILES for N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-6-fluoro-2-methylquinoline-4-carboxamide is Cc1cc(C(=O)Nc2nnc(CCN3C(=O)c4ccccc4C3=O)s2)c2cc(F)ccc2n1.
What is the InChIKey of N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-6-fluoro-2-methylquinoline-4-carboxamide?
The InChIKey is CDOGUFWIMZOGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5O3S/c1-12-10-17(16-11-13(24)6-7-18(16)25-12)20(30)26-23-28-27-19(33-23)8-9-29-21(31)14-4-2-3-5-15(14)22(29)32/h2-7,10-11H,8-9H2,1H3,(H,26,28,30).
What are the key properties of N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-6-fluoro-2-methylquinoline-4-carboxamide?
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-6-fluoro-2-methylquinoline-4-carboxamide has a molecular weight of 461.48 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-6-fluoro-2-methylquinoline-4-carboxamide is sourced from PubChem (CID 108802563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).