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

C24H23FN6OS — CID 22019066

IUPACN-[[3-(aminomethyl)phenyl]methyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide
SMILESNCc1cccc(CNC(=O)c2ccc(F)c(NCc3cnc(Nc4ccccn4)s3)c2)c1
InChIInChI=1S/C24H23FN6OS/c25-20-8-7-18(23(32)29-13-17-5-3-4-16(10-17)12-26)11-21(20)28-14-19-15-30-24(33-19)31-22-6-1-2-9-27-22/h1-11,15,28H,12-14,26H2,(H,29,32)(H,27,30,31)
InChIKeyAUFWBPWCGLWBHR-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.42
Rot. Bonds9

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

N-[[3-(aminomethyl)phenyl]methyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide (PubChem CID 22019066) has the molecular formula C24H23FN6OS and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide
PubChem CID22019066
Molecular FormulaC24H23FN6OS
Molecular Weight462.55 g/mol
Exact Mass462.16
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide
SMILESNCc1cccc(CNC(=O)c2ccc(F)c(NCc3cnc(Nc4ccccn4)s3)c2)c1
InChIInChI=1S/C24H23FN6OS/c25-20-8-7-18(23(32)29-13-17-5-3-4-16(10-17)12-26)11-21(20)28-14-19-15-30-24(33-19)31-22-6-1-2-9-27-22/h1-11,15,28H,12-14,26H2,(H,29,32)(H,27,30,31)
InChIKeyAUFWBPWCGLWBHR-UHFFFAOYSA-N
XLogP4.42
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide (CID 22019066) is N-[[3-(aminomethyl)phenyl]methyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide is NCc1cccc(CNC(=O)c2ccc(F)c(NCc3cnc(Nc4ccccn4)s3)c2)c1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide?
The InChIKey is AUFWBPWCGLWBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6OS/c25-20-8-7-18(23(32)29-13-17-5-3-4-16(10-17)12-26)11-21(20)28-14-19-15-30-24(33-19)31-22-6-1-2-9-27-22/h1-11,15,28H,12-14,26H2,(H,29,32)(H,27,30,31).
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide?
N-[[3-(aminomethyl)phenyl]methyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide has a molecular weight of 462.55 g/mol, XLogP of 4.42, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide is sourced from PubChem (CID 22019066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).