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

C22H14FN5O3S — CID 108811145

IUPACN-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-6-fluoro-2-methylquinoline-4-carboxamide
SMILESCc1cc(C(=O)Nc2nnc(CN3C(=O)c4ccccc4C3=O)s2)c2cc(F)ccc2n1
InChIInChI=1S/C22H14FN5O3S/c1-11-8-16(15-9-12(23)6-7-17(15)24-11)19(29)25-22-27-26-18(32-22)10-28-20(30)13-4-2-3-5-14(13)21(28)31/h2-9H,10H2,1H3,(H,25,27,29)
InChIKeyGXIFYVZYZWJQBZ-UHFFFAOYSA-N
MW447.45 g/mol
LogP3.58
Rot. Bonds4

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

N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-6-fluoro-2-methylquinoline-4-carboxamide (PubChem CID 108811145) has the molecular formula C22H14FN5O3S and a molecular weight of 447.45 g/mol. Its IUPAC name is N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-6-fluoro-2-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-6-fluoro-2-methylquinoline-4-carboxamide
PubChem CID108811145
Molecular FormulaC22H14FN5O3S
Molecular Weight447.45 g/mol
Exact Mass447.08
IUPAC NameN-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-6-fluoro-2-methylquinoline-4-carboxamide
SMILESCc1cc(C(=O)Nc2nnc(CN3C(=O)c4ccccc4C3=O)s2)c2cc(F)ccc2n1
InChIInChI=1S/C22H14FN5O3S/c1-11-8-16(15-9-12(23)6-7-17(15)24-11)19(29)25-22-27-26-18(32-22)10-28-20(30)13-4-2-3-5-14(13)21(28)31/h2-9H,10H2,1H3,(H,25,27,29)
InChIKeyGXIFYVZYZWJQBZ-UHFFFAOYSA-N
XLogP3.58
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.58
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-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-6-fluoro-2-methylquinoline-4-carboxamide?
The IUPAC name of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-6-fluoro-2-methylquinoline-4-carboxamide (CID 108811145) is N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-6-fluoro-2-methylquinoline-4-carboxamide.
What is the SMILES notation for N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-6-fluoro-2-methylquinoline-4-carboxamide?
The canonical SMILES for N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-6-fluoro-2-methylquinoline-4-carboxamide is Cc1cc(C(=O)Nc2nnc(CN3C(=O)c4ccccc4C3=O)s2)c2cc(F)ccc2n1.
What is the InChIKey of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-6-fluoro-2-methylquinoline-4-carboxamide?
The InChIKey is GXIFYVZYZWJQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN5O3S/c1-11-8-16(15-9-12(23)6-7-17(15)24-11)19(29)25-22-27-26-18(32-22)10-28-20(30)13-4-2-3-5-14(13)21(28)31/h2-9H,10H2,1H3,(H,25,27,29).
What are the key properties of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-6-fluoro-2-methylquinoline-4-carboxamide?
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-6-fluoro-2-methylquinoline-4-carboxamide has a molecular weight of 447.45 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-6-fluoro-2-methylquinoline-4-carboxamide is sourced from PubChem (CID 108811145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).