5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[1-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]methyl]-1,3-oxazole-4-carboxamide;hydrochloride

C28H39ClF2N4O5 — CID 141463880

About 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[1-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]methyl]-1,3-oxazole-4-carboxamide;hydrochloride

5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[1-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]methyl]-1,3-oxazole-4-carboxamide;hydrochloride (PubChem CID 141463880) has the molecular formula C28H39ClF2N4O5 and a molecular weight of 585.09 g/mol. Its IUPAC name is 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[1-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]methyl]-1,3-oxazole-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[1-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]methyl]-1,3-oxazole-4-carboxamide;hydrochloride
• PubChem CID: 141463880
• Molecular Formula: C28H39ClF2N4O5
• Molecular Weight: 585.09 g/mol
• Exact Mass: 584.26
• IUPAC Name: 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[1-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]methyl]-1,3-oxazole-4-carboxamide;hydrochloride
• SMILES: C[C@H](N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NCC1(CC(=O)N(C)C)CCCCC1.Cl
• InChI: InChI=1S/C28H38F2N4O5.ClH/c1-17(31)24-23(25(36)32-16-28(11-5-4-6-12-28)14-22(35)34(2)3)33-26(39-24)19-9-10-20(38-27(29)30)21(13-19)37-15-18-7-8-18;/h9-10,13,17-18,27H,4-8,11-12,14-16,31H2,1-3H3,(H,32,36);1H/t17-;/m0./s1
• InChIKey: UBIPDHHKQLASAI-LMOVPXPDSA-N
• XLogP: 5.33
• TPSA: 119.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.09
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[1-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]methyl]-1,3-oxazole-4-carboxamide;hydrochloride?

The IUPAC name of 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[1-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]methyl]-1,3-oxazole-4-carboxamide;hydrochloride (CID 141463880) is 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[1-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]methyl]-1,3-oxazole-4-carboxamide;hydrochloride.

What is the SMILES notation for 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[1-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]methyl]-1,3-oxazole-4-carboxamide;hydrochloride?

The canonical SMILES for 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[1-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]methyl]-1,3-oxazole-4-carboxamide;hydrochloride is C[C@H](N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NCC1(CC(=O)N(C)C)CCCCC1.Cl.

What is the InChIKey of 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[1-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]methyl]-1,3-oxazole-4-carboxamide;hydrochloride?

The InChIKey is UBIPDHHKQLASAI-LMOVPXPDSA-N. The full InChI is InChI=1S/C28H38F2N4O5.ClH/c1-17(31)24-23(25(36)32-16-28(11-5-4-6-12-28)14-22(35)34(2)3)33-26(39-24)19-9-10-20(38-27(29)30)21(13-19)37-15-18-7-8-18;/h9-10,13,17-18,27H,4-8,11-12,14-16,31H2,1-3H3,(H,32,36);1H/t17-;/m0./s1.

What are the key properties of 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[1-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]methyl]-1,3-oxazole-4-carboxamide;hydrochloride?

5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[1-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]methyl]-1,3-oxazole-4-carboxamide;hydrochloride has a molecular weight of 585.09 g/mol, XLogP of 5.33, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[1-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]methyl]-1,3-oxazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 141463880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).