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

C22H25FN6O2S — CID 22019143

IUPAC4-fluoro-N-(2-morpholin-4-ylethyl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide
SMILESO=C(NCCN1CCOCC1)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1
InChIInChI=1S/C22H25FN6O2S/c23-18-5-4-16(21(30)25-7-8-29-9-11-31-12-10-29)13-19(18)26-14-17-15-27-22(32-17)28-20-3-1-2-6-24-20/h1-6,13,15,26H,7-12,14H2,(H,25,30)(H,24,27,28)
InChIKeySDGYSKVZUGRTGM-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.09
Rot. Bonds9

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

4-fluoro-N-(2-morpholin-4-ylethyl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide (PubChem CID 22019143) has the molecular formula C22H25FN6O2S and a molecular weight of 456.55 g/mol. Its IUPAC name is 4-fluoro-N-(2-morpholin-4-ylethyl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide.

Molecular Properties

Compound Name4-fluoro-N-(2-morpholin-4-ylethyl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide
PubChem CID22019143
Molecular FormulaC22H25FN6O2S
Molecular Weight456.55 g/mol
Exact Mass456.17
IUPAC Name4-fluoro-N-(2-morpholin-4-ylethyl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide
SMILESO=C(NCCN1CCOCC1)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1
InChIInChI=1S/C22H25FN6O2S/c23-18-5-4-16(21(30)25-7-8-29-9-11-31-12-10-29)13-19(18)26-14-17-15-27-22(32-17)28-20-3-1-2-6-24-20/h1-6,13,15,26H,7-12,14H2,(H,25,30)(H,24,27,28)
InChIKeySDGYSKVZUGRTGM-UHFFFAOYSA-N
XLogP3.09
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-morpholin-4-ylethyl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide?
The IUPAC name of 4-fluoro-N-(2-morpholin-4-ylethyl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide (CID 22019143) is 4-fluoro-N-(2-morpholin-4-ylethyl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide.
What is the SMILES notation for 4-fluoro-N-(2-morpholin-4-ylethyl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide?
The canonical SMILES for 4-fluoro-N-(2-morpholin-4-ylethyl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide is O=C(NCCN1CCOCC1)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1.
What is the InChIKey of 4-fluoro-N-(2-morpholin-4-ylethyl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide?
The InChIKey is SDGYSKVZUGRTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2S/c23-18-5-4-16(21(30)25-7-8-29-9-11-31-12-10-29)13-19(18)26-14-17-15-27-22(32-17)28-20-3-1-2-6-24-20/h1-6,13,15,26H,7-12,14H2,(H,25,30)(H,24,27,28).
What are the key properties of 4-fluoro-N-(2-morpholin-4-ylethyl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide?
4-fluoro-N-(2-morpholin-4-ylethyl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide has a molecular weight of 456.55 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-morpholin-4-ylethyl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide is sourced from PubChem (CID 22019143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).