[4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-carbamoylpiperazin-1-yl] acetate;hydrochloride

C24H30ClF2N5O7 — CID 174909476

About [4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-carbamoylpiperazin-1-yl] acetate;hydrochloride

[4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-carbamoylpiperazin-1-yl] acetate;hydrochloride (PubChem CID 174909476) has the molecular formula C24H30ClF2N5O7 and a molecular weight of 573.98 g/mol. Its IUPAC name is [4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-carbamoylpiperazin-1-yl] acetate;hydrochloride.

Molecular Properties

• Compound Name: [4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-carbamoylpiperazin-1-yl] acetate;hydrochloride
• PubChem CID: 174909476
• Molecular Formula: C24H30ClF2N5O7
• Molecular Weight: 573.98 g/mol
• Exact Mass: 573.18
• IUPAC Name: [4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-carbamoylpiperazin-1-yl] acetate;hydrochloride
• SMILES: CC(=O)ON1CCN(C(=O)c2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2[C@H](C)N)CC1C(N)=O.Cl
• InChI: InChI=1S/C24H29F2N5O7.ClH/c1-12(27)20-19(23(34)30-7-8-31(38-13(2)32)16(10-30)21(28)33)29-22(37-20)15-5-6-17(36-24(25)26)18(9-15)35-11-14-3-4-14;/h5-6,9,12,14,16,24H,3-4,7-8,10-11,27H2,1-2H3,(H2,28,33);1H/t12-,16?;/m0./s1
• InChIKey: RBWSTMOSEJBYLA-KQZUKLOFSA-N
• XLogP: 2.26
• TPSA: 163.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.98
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-carbamoylpiperazin-1-yl] acetate;hydrochloride?

The IUPAC name of [4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-carbamoylpiperazin-1-yl] acetate;hydrochloride (CID 174909476) is [4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-carbamoylpiperazin-1-yl] acetate;hydrochloride.

What is the SMILES notation for [4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-carbamoylpiperazin-1-yl] acetate;hydrochloride?

The canonical SMILES for [4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-carbamoylpiperazin-1-yl] acetate;hydrochloride is CC(=O)ON1CCN(C(=O)c2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2[C@H](C)N)CC1C(N)=O.Cl.

What is the InChIKey of [4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-carbamoylpiperazin-1-yl] acetate;hydrochloride?

The InChIKey is RBWSTMOSEJBYLA-KQZUKLOFSA-N. The full InChI is InChI=1S/C24H29F2N5O7.ClH/c1-12(27)20-19(23(34)30-7-8-31(38-13(2)32)16(10-30)21(28)33)29-22(37-20)15-5-6-17(36-24(25)26)18(9-15)35-11-14-3-4-14;/h5-6,9,12,14,16,24H,3-4,7-8,10-11,27H2,1-2H3,(H2,28,33);1H/t12-,16?;/m0./s1.

What are the key properties of [4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-carbamoylpiperazin-1-yl] acetate;hydrochloride?

[4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-carbamoylpiperazin-1-yl] acetate;hydrochloride has a molecular weight of 573.98 g/mol, XLogP of 2.26, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-carbamoylpiperazin-1-yl] acetate;hydrochloride is sourced from PubChem (CID 174909476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).