4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[(2S)-2-hydroxypropyl]benzamide

C23H24FN5O4S — CID 166792520

IUPAC4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[(2S)-2-hydroxypropyl]benzamide
SMILESCC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(C(=O)NC[C@H](C)O)cc2)s1
InChIInChI=1S/C23H24FN5O4S/c1-12(30)11-27-22(33)15-5-3-14(4-6-15)18(31)19-20(25)28-23(34-19)29(13(2)21(26)32)17-9-7-16(24)8-10-17/h3-10,12-13,30H,11,25H2,1-2H3,(H2,26,32)(H,27,33)/t12-,13?/m0/s1
InChIKeyPGXGRZXFBHHISM-UEWDXFNNSA-N
MW485.54 g/mol
LogP2.22
Rot. Bonds9

About 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[(2S)-2-hydroxypropyl]benzamide

4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[(2S)-2-hydroxypropyl]benzamide (PubChem CID 166792520) has the molecular formula C23H24FN5O4S and a molecular weight of 485.54 g/mol. Its IUPAC name is 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[(2S)-2-hydroxypropyl]benzamide.

Molecular Properties

Compound Name4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[(2S)-2-hydroxypropyl]benzamide
PubChem CID166792520
Molecular FormulaC23H24FN5O4S
Molecular Weight485.54 g/mol
Exact Mass485.15
IUPAC Name4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[(2S)-2-hydroxypropyl]benzamide
SMILESCC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(C(=O)NC[C@H](C)O)cc2)s1
InChIInChI=1S/C23H24FN5O4S/c1-12(30)11-27-22(33)15-5-3-14(4-6-15)18(31)19-20(25)28-23(34-19)29(13(2)21(26)32)17-9-7-16(24)8-10-17/h3-10,12-13,30H,11,25H2,1-2H3,(H2,26,32)(H,27,33)/t12-,13?/m0/s1
InChIKeyPGXGRZXFBHHISM-UEWDXFNNSA-N
XLogP2.22
TPSA151.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[(2S)-2-hydroxypropyl]benzamide?
The IUPAC name of 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[(2S)-2-hydroxypropyl]benzamide (CID 166792520) is 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[(2S)-2-hydroxypropyl]benzamide.
What is the SMILES notation for 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[(2S)-2-hydroxypropyl]benzamide?
The canonical SMILES for 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[(2S)-2-hydroxypropyl]benzamide is CC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(C(=O)NC[C@H](C)O)cc2)s1.
What is the InChIKey of 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[(2S)-2-hydroxypropyl]benzamide?
The InChIKey is PGXGRZXFBHHISM-UEWDXFNNSA-N. The full InChI is InChI=1S/C23H24FN5O4S/c1-12(30)11-27-22(33)15-5-3-14(4-6-15)18(31)19-20(25)28-23(34-19)29(13(2)21(26)32)17-9-7-16(24)8-10-17/h3-10,12-13,30H,11,25H2,1-2H3,(H2,26,32)(H,27,33)/t12-,13?/m0/s1.
What are the key properties of 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[(2S)-2-hydroxypropyl]benzamide?
4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[(2S)-2-hydroxypropyl]benzamide has a molecular weight of 485.54 g/mol, XLogP of 2.22, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[(2S)-2-hydroxypropyl]benzamide is sourced from PubChem (CID 166792520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).