benzyl N-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate

C27H24FN5O4S — CID 167523973

About benzyl N-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate

benzyl N-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate (PubChem CID 167523973) has the molecular formula C27H24FN5O4S and a molecular weight of 533.59 g/mol. Its IUPAC name is benzyl N-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate
• PubChem CID: 167523973
• Molecular Formula: C27H24FN5O4S
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.15
• IUPAC Name: benzyl N-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate
• SMILES: CC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)s1
• InChI: InChI=1S/C27H24FN5O4S/c1-16(25(30)35)33(21-13-9-19(28)10-14-21)26-32-24(29)23(38-26)22(34)18-7-11-20(12-8-18)31-27(36)37-15-17-5-3-2-4-6-17/h2-14,16H,15,29H2,1H3,(H2,30,35)(H,31,36)
• InChIKey: QVXAWMPZFCEVDL-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 140.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate?

The IUPAC name of benzyl N-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate (CID 167523973) is benzyl N-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate.

What is the SMILES notation for benzyl N-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate?

The canonical SMILES for benzyl N-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate is CC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)s1.

What is the InChIKey of benzyl N-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate?

The InChIKey is QVXAWMPZFCEVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O4S/c1-16(25(30)35)33(21-13-9-19(28)10-14-21)26-32-24(29)23(38-26)22(34)18-7-11-20(12-8-18)31-27(36)37-15-17-5-3-2-4-6-17/h2-14,16H,15,29H2,1H3,(H2,30,35)(H,31,36).

What are the key properties of benzyl N-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate?

benzyl N-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate has a molecular weight of 533.59 g/mol, XLogP of 4.86, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate is sourced from PubChem (CID 167523973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).