N-[2-[4-(1,3-benzoxazol-2-yloxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-chloro-6-fluorobenzamide

C25H22ClF3N4O3S — CID 164517801

About N-[2-[4-(1,3-benzoxazol-2-yloxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-chloro-6-fluorobenzamide

N-[2-[4-(1,3-benzoxazol-2-yloxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-chloro-6-fluorobenzamide (PubChem CID 164517801) has the molecular formula C25H22ClF3N4O3S and a molecular weight of 550.99 g/mol. Its IUPAC name is N-[2-[4-(1,3-benzoxazol-2-yloxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-chloro-6-fluorobenzamide.

Molecular Properties

• Compound Name: N-[2-[4-(1,3-benzoxazol-2-yloxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-chloro-6-fluorobenzamide
• PubChem CID: 164517801
• Molecular Formula: C25H22ClF3N4O3S
• Molecular Weight: 550.99 g/mol
• Exact Mass: 550.11
• IUPAC Name: N-[2-[4-(1,3-benzoxazol-2-yloxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-chloro-6-fluorobenzamide
• SMILES: O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2nc3ccccc3o2)CC1)c1c(F)cccc1Cl
• InChI: InChI=1S/C25H22ClF3N4O3S/c26-15-4-3-5-16(27)20(15)24(34)30-12-18(22-21(23(28)29)31-13-37-22)33-10-8-14(9-11-33)35-25-32-17-6-1-2-7-19(17)36-25/h1-7,13-14,18,23H,8-12H2,(H,30,34)
• InChIKey: XJNZQQLEIXCUCG-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.99
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,3-benzoxazol-2-yloxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-chloro-6-fluorobenzamide?

The IUPAC name of N-[2-[4-(1,3-benzoxazol-2-yloxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-chloro-6-fluorobenzamide (CID 164517801) is N-[2-[4-(1,3-benzoxazol-2-yloxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-chloro-6-fluorobenzamide.

What is the SMILES notation for N-[2-[4-(1,3-benzoxazol-2-yloxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-chloro-6-fluorobenzamide?

The canonical SMILES for N-[2-[4-(1,3-benzoxazol-2-yloxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-chloro-6-fluorobenzamide is O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2nc3ccccc3o2)CC1)c1c(F)cccc1Cl.

What is the InChIKey of N-[2-[4-(1,3-benzoxazol-2-yloxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-chloro-6-fluorobenzamide?

The InChIKey is XJNZQQLEIXCUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O3S/c26-15-4-3-5-16(27)20(15)24(34)30-12-18(22-21(23(28)29)31-13-37-22)33-10-8-14(9-11-33)35-25-32-17-6-1-2-7-19(17)36-25/h1-7,13-14,18,23H,8-12H2,(H,30,34).

What are the key properties of N-[2-[4-(1,3-benzoxazol-2-yloxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-chloro-6-fluorobenzamide?

N-[2-[4-(1,3-benzoxazol-2-yloxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-chloro-6-fluorobenzamide has a molecular weight of 550.99 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(1,3-benzoxazol-2-yloxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-chloro-6-fluorobenzamide is sourced from PubChem (CID 164517801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).