(4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-cyclopropyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one

C₂₂H₂₄ClN₇O₂ — CID 152895550

About (4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-cyclopropyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one

(4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-cyclopropyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one (PubChem CID 152895550) has the molecular formula C₂₂H₂₄ClN₇O₂ and a molecular weight of 453.93 g/mol. Its IUPAC name is (4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-cyclopropyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-cyclopropyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one
• PubChem CID: 152895550
• Molecular Formula: C₂₂H₂₄ClN₇O₂
• Molecular Weight: 453.93 g/mol
• Exact Mass: 453.17
• IUPAC Name: (4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-cyclopropyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one
• SMILES: CC[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2cn(-c3ccc(Cl)cc3)cn2)nc(C2CC2)n1
• InChI: InChI=1S/C22H24ClN7O2/c1-3-16-11-32-22(31)30(16)21-27-19(14-4-5-14)26-20(28-21)25-13(2)18-10-29(12-24-18)17-8-6-15(23)7-9-17/h6-10,12-14,16H,3-5,11H2,1-2H3,(H,25,26,27,28)/t13-,16-/m0/s1
• InChIKey: UEHKKOXEYCKWHE-BBRMVZONSA-N
• XLogP: 4.50
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.93
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-cyclopropyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-cyclopropyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one (CID 152895550) is (4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-cyclopropyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-cyclopropyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-cyclopropyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one is CC[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2cn(-c3ccc(Cl)cc3)cn2)nc(C2CC2)n1.

What is the InChIKey of (4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-cyclopropyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one?

The InChIKey is UEHKKOXEYCKWHE-BBRMVZONSA-N. The full InChI is InChI=1S/C22H24ClN7O2/c1-3-16-11-32-22(31)30(16)21-27-19(14-4-5-14)26-20(28-21)25-13(2)18-10-29(12-24-18)17-8-6-15(23)7-9-17/h6-10,12-14,16H,3-5,11H2,1-2H3,(H,25,26,27,28)/t13-,16-/m0/s1.

What are the key properties of (4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-cyclopropyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one?

(4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-cyclopropyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one has a molecular weight of 453.93 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-cyclopropyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 152895550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152895550 — identifiers, structure, computed properties (public domain)

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