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

C26H23FN6O4S — CID 175893218

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

benzyl N-[5-[4-amino-2-(N-[(2R)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-2-pyridinyl]carbamate (PubChem CID 175893218) has the molecular formula C26H23FN6O4S and a molecular weight of 534.57 g/mol. Its IUPAC name is benzyl N-[5-[4-amino-2-(N-[(2R)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[5-[4-amino-2-(N-[(2R)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-2-pyridinyl]carbamate
• PubChem CID: 175893218
• Molecular Formula: C26H23FN6O4S
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.15
• IUPAC Name: benzyl N-[5-[4-amino-2-(N-[(2R)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-2-pyridinyl]carbamate
• SMILES: C[C@H](C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(NC(=O)OCc3ccccc3)nc2)s1
• InChI: InChI=1S/C26H23FN6O4S/c1-15(24(29)35)33(19-10-8-18(27)9-11-19)25-32-23(28)22(38-25)21(34)17-7-12-20(30-13-17)31-26(36)37-14-16-5-3-2-4-6-16/h2-13,15H,14,28H2,1H3,(H2,29,35)(H,30,31,36)/t15-/m1/s1
• InChIKey: BZIXUQZCLCCQDU-OAHLLOKOSA-N
• XLogP: 4.25
• TPSA: 153.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of benzyl N-[5-[4-amino-2-(N-[(2R)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-2-pyridinyl]carbamate (CID 175893218) is benzyl N-[5-[4-amino-2-(N-[(2R)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-2-pyridinyl]carbamate.

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

The canonical SMILES for benzyl N-[5-[4-amino-2-(N-[(2R)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-2-pyridinyl]carbamate is C[C@H](C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(NC(=O)OCc3ccccc3)nc2)s1.

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

The InChIKey is BZIXUQZCLCCQDU-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H23FN6O4S/c1-15(24(29)35)33(19-10-8-18(27)9-11-19)25-32-23(28)22(38-25)21(34)17-7-12-20(30-13-17)31-26(36)37-14-16-5-3-2-4-6-16/h2-13,15H,14,28H2,1H3,(H2,29,35)(H,30,31,36)/t15-/m1/s1.

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

benzyl N-[5-[4-amino-2-(N-[(2R)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-2-pyridinyl]carbamate has a molecular weight of 534.57 g/mol, XLogP of 4.25, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[5-[4-amino-2-(N-[(2R)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 175893218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).