ethane;methyl N-[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]carbamate

C25H34F2N4O6 — CID 145026552

About ethane;methyl N-[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]carbamate

ethane;methyl N-[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]carbamate (PubChem CID 145026552) has the molecular formula C25H34F2N4O6 and a molecular weight of 524.57 g/mol. Its IUPAC name is ethane;methyl N-[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: ethane;methyl N-[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]carbamate
• PubChem CID: 145026552
• Molecular Formula: C25H34F2N4O6
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.24
• IUPAC Name: ethane;methyl N-[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]carbamate
• SMILES: CC.COC(=O)NC1CCCN(C(=O)c2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2CN)C1
• InChI: InChI=1S/C23H28F2N4O6.C2H6/c1-32-23(31)27-15-3-2-8-29(11-15)21(30)19-18(10-26)34-20(28-19)14-6-7-16(35-22(24)25)17(9-14)33-12-13-4-5-13;1-2/h6-7,9,13,15,22H,2-5,8,10-12,26H2,1H3,(H,27,31);1-2H3
• InChIKey: BTKPWWRYNPONCG-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 129.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethane;methyl N-[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]carbamate?

The IUPAC name of ethane;methyl N-[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]carbamate (CID 145026552) is ethane;methyl N-[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]carbamate.

What is the SMILES notation for ethane;methyl N-[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]carbamate?

The canonical SMILES for ethane;methyl N-[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]carbamate is CC.COC(=O)NC1CCCN(C(=O)c2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2CN)C1.

What is the InChIKey of ethane;methyl N-[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]carbamate?

The InChIKey is BTKPWWRYNPONCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N4O6.C2H6/c1-32-23(31)27-15-3-2-8-29(11-15)21(30)19-18(10-26)34-20(28-19)14-6-7-16(35-22(24)25)17(9-14)33-12-13-4-5-13;1-2/h6-7,9,13,15,22H,2-5,8,10-12,26H2,1H3,(H,27,31);1-2H3.

What are the key properties of ethane;methyl N-[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]carbamate?

ethane;methyl N-[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 524.57 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl N-[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 145026552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).