[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone

C26H29F2N5O4 — CID 145026580

About [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone

[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 145026580) has the molecular formula C26H29F2N5O4 and a molecular weight of 513.55 g/mol. Its IUPAC name is [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
• PubChem CID: 145026580
• Molecular Formula: C26H29F2N5O4
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.22
• IUPAC Name: [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
• SMILES: NCc1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)N1CCN(Cc2ccccn2)CC1
• InChI: InChI=1S/C26H29F2N5O4/c27-26(28)37-20-7-6-18(13-21(20)35-16-17-4-5-17)24-31-23(22(14-29)36-24)25(34)33-11-9-32(10-12-33)15-19-3-1-2-8-30-19/h1-3,6-8,13,17,26H,4-5,9-12,14-16,29H2
• InChIKey: JTCISUQFAZOACE-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 106.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?

The IUPAC name of [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone (CID 145026580) is [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone.

What is the SMILES notation for [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?

The canonical SMILES for [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone is NCc1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)N1CCN(Cc2ccccn2)CC1.

What is the InChIKey of [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?

The InChIKey is JTCISUQFAZOACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O4/c27-26(28)37-20-7-6-18(13-21(20)35-16-17-4-5-17)24-31-23(22(14-29)36-24)25(34)33-11-9-32(10-12-33)15-19-3-1-2-8-30-19/h1-3,6-8,13,17,26H,4-5,9-12,14-16,29H2.

What are the key properties of [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?

[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 513.55 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 145026580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).