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

C22H19FN6OS — CID 11662019

IUPAC4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(NCc1ccccn1)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1
InChIInChI=1S/C22H19FN6OS/c23-18-8-7-15(21(30)27-12-16-5-1-3-9-24-16)11-19(18)26-13-17-14-28-22(31-17)29-20-6-2-4-10-25-20/h1-11,14,26H,12-13H2,(H,27,30)(H,25,28,29)
InChIKeyDYLWWKFXSFUWIY-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.36
Rot. Bonds8

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

4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 11662019) has the molecular formula C22H19FN6OS and a molecular weight of 434.50 g/mol. Its IUPAC name is 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-(pyridin-2-ylmethyl)benzamide
PubChem CID11662019
Molecular FormulaC22H19FN6OS
Molecular Weight434.50 g/mol
Exact Mass434.13
IUPAC Name4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(NCc1ccccn1)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1
InChIInChI=1S/C22H19FN6OS/c23-18-8-7-15(21(30)27-12-16-5-1-3-9-24-16)11-19(18)26-13-17-14-28-22(31-17)29-20-6-2-4-10-25-20/h1-11,14,26H,12-13H2,(H,27,30)(H,25,28,29)
InChIKeyDYLWWKFXSFUWIY-UHFFFAOYSA-N
XLogP4.36
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-(pyridin-2-ylmethyl)benzamide (CID 11662019) is 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-(pyridin-2-ylmethyl)benzamide is O=C(NCc1ccccn1)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1.
What is the InChIKey of 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is DYLWWKFXSFUWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6OS/c23-18-8-7-15(21(30)27-12-16-5-1-3-9-24-16)11-19(18)26-13-17-14-28-22(31-17)29-20-6-2-4-10-25-20/h1-11,14,26H,12-13H2,(H,27,30)(H,25,28,29).
What are the key properties of 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-(pyridin-2-ylmethyl)benzamide?
4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 434.50 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 11662019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).