5-fluoro-N-[(4-fluorophenyl)methyl]-2-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-5-yl]methyl]-3-oxo-1H-isoindole-1-carboxamide

C22H20F2N6O2S — CID 177377535

IUPAC5-fluoro-N-[(4-fluorophenyl)methyl]-2-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-5-yl]methyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESC/N=C(\N)Nc1ncc(CN2C(=O)c3cc(F)ccc3C2C(=O)NCc2ccc(F)cc2)s1
InChIInChI=1S/C22H20F2N6O2S/c1-26-21(25)29-22-28-10-15(33-22)11-30-18(16-7-6-14(24)8-17(16)20(30)32)19(31)27-9-12-2-4-13(23)5-3-12/h2-8,10,18H,9,11H2,1H3,(H,27,31)(H3,25,26,28,29)
InChIKeyNBBBWNYOLQKFCM-UHFFFAOYSA-N
MW470.51 g/mol
LogP2.79
Rot. Bonds6

About 5-fluoro-N-[(4-fluorophenyl)methyl]-2-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-5-yl]methyl]-3-oxo-1H-isoindole-1-carboxamide

5-fluoro-N-[(4-fluorophenyl)methyl]-2-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-5-yl]methyl]-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 177377535) has the molecular formula C22H20F2N6O2S and a molecular weight of 470.51 g/mol. Its IUPAC name is 5-fluoro-N-[(4-fluorophenyl)methyl]-2-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-5-yl]methyl]-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[(4-fluorophenyl)methyl]-2-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-5-yl]methyl]-3-oxo-1H-isoindole-1-carboxamide
PubChem CID177377535
Molecular FormulaC22H20F2N6O2S
Molecular Weight470.51 g/mol
Exact Mass470.13
IUPAC Name5-fluoro-N-[(4-fluorophenyl)methyl]-2-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-5-yl]methyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESC/N=C(\N)Nc1ncc(CN2C(=O)c3cc(F)ccc3C2C(=O)NCc2ccc(F)cc2)s1
InChIInChI=1S/C22H20F2N6O2S/c1-26-21(25)29-22-28-10-15(33-22)11-30-18(16-7-6-14(24)8-17(16)20(30)32)19(31)27-9-12-2-4-13(23)5-3-12/h2-8,10,18H,9,11H2,1H3,(H,27,31)(H3,25,26,28,29)
InChIKeyNBBBWNYOLQKFCM-UHFFFAOYSA-N
XLogP2.79
TPSA112.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(4-fluorophenyl)methyl]-2-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-5-yl]methyl]-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of 5-fluoro-N-[(4-fluorophenyl)methyl]-2-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-5-yl]methyl]-3-oxo-1H-isoindole-1-carboxamide (CID 177377535) is 5-fluoro-N-[(4-fluorophenyl)methyl]-2-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-5-yl]methyl]-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for 5-fluoro-N-[(4-fluorophenyl)methyl]-2-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-5-yl]methyl]-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for 5-fluoro-N-[(4-fluorophenyl)methyl]-2-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-5-yl]methyl]-3-oxo-1H-isoindole-1-carboxamide is C/N=C(\N)Nc1ncc(CN2C(=O)c3cc(F)ccc3C2C(=O)NCc2ccc(F)cc2)s1.
What is the InChIKey of 5-fluoro-N-[(4-fluorophenyl)methyl]-2-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-5-yl]methyl]-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is NBBBWNYOLQKFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O2S/c1-26-21(25)29-22-28-10-15(33-22)11-30-18(16-7-6-14(24)8-17(16)20(30)32)19(31)27-9-12-2-4-13(23)5-3-12/h2-8,10,18H,9,11H2,1H3,(H,27,31)(H3,25,26,28,29).
What are the key properties of 5-fluoro-N-[(4-fluorophenyl)methyl]-2-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-5-yl]methyl]-3-oxo-1H-isoindole-1-carboxamide?
5-fluoro-N-[(4-fluorophenyl)methyl]-2-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-5-yl]methyl]-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 470.51 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(4-fluorophenyl)methyl]-2-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-5-yl]methyl]-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 177377535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).