N-(1H-benzimidazol-2-yl)-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide

C23H18FN7OS — CID 22019161

IUPACN-(1H-benzimidazol-2-yl)-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide
SMILESO=C(Nc1nc2ccccc2[nH]1)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1
InChIInChI=1S/C23H18FN7OS/c24-16-9-8-14(21(32)31-22-28-17-5-1-2-6-18(17)29-22)11-19(16)26-12-15-13-27-23(33-15)30-20-7-3-4-10-25-20/h1-11,13,26H,12H2,(H,25,27,30)(H2,28,29,31,32)
InChIKeyYLIOFNWKZSPGRO-UHFFFAOYSA-N
MW459.51 g/mol
LogP5.16
Rot. Bonds7

About N-(1H-benzimidazol-2-yl)-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide

N-(1H-benzimidazol-2-yl)-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide (PubChem CID 22019161) has the molecular formula C23H18FN7OS and a molecular weight of 459.51 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-yl)-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-yl)-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide
PubChem CID22019161
Molecular FormulaC23H18FN7OS
Molecular Weight459.51 g/mol
Exact Mass459.13
IUPAC NameN-(1H-benzimidazol-2-yl)-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide
SMILESO=C(Nc1nc2ccccc2[nH]1)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1
InChIInChI=1S/C23H18FN7OS/c24-16-9-8-14(21(32)31-22-28-17-5-1-2-6-18(17)29-22)11-19(16)26-12-15-13-27-23(33-15)30-20-7-3-4-10-25-20/h1-11,13,26H,12H2,(H,25,27,30)(H2,28,29,31,32)
InChIKeyYLIOFNWKZSPGRO-UHFFFAOYSA-N
XLogP5.16
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-yl)-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide?
The IUPAC name of N-(1H-benzimidazol-2-yl)-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide (CID 22019161) is N-(1H-benzimidazol-2-yl)-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide.
What is the SMILES notation for N-(1H-benzimidazol-2-yl)-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide?
The canonical SMILES for N-(1H-benzimidazol-2-yl)-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide is O=C(Nc1nc2ccccc2[nH]1)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1.
What is the InChIKey of N-(1H-benzimidazol-2-yl)-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide?
The InChIKey is YLIOFNWKZSPGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN7OS/c24-16-9-8-14(21(32)31-22-28-17-5-1-2-6-18(17)29-22)11-19(16)26-12-15-13-27-23(33-15)30-20-7-3-4-10-25-20/h1-11,13,26H,12H2,(H,25,27,30)(H2,28,29,31,32).
What are the key properties of N-(1H-benzimidazol-2-yl)-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide?
N-(1H-benzimidazol-2-yl)-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide has a molecular weight of 459.51 g/mol, XLogP of 5.16, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-yl)-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide is sourced from PubChem (CID 22019161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).