N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-methylamino]acetamide

C27H24Cl2FN5O4S — CID 134176149

About N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-methylamino]acetamide

N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-methylamino]acetamide (PubChem CID 134176149) has the molecular formula C27H24Cl2FN5O4S and a molecular weight of 604.49 g/mol. Its IUPAC name is N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-methylamino]acetamide.

Molecular Properties

• Compound Name: N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-methylamino]acetamide
• PubChem CID: 134176149
• Molecular Formula: C27H24Cl2FN5O4S
• Molecular Weight: 604.49 g/mol
• Exact Mass: 603.09
• IUPAC Name: N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-methylamino]acetamide
• SMILES: CCS(=O)(=O)c1ccc(N(C)CC(=O)Nc2cc(Cl)c(C3(c4noc(-c5ccc(F)cc5)n4)CC3)c(Cl)c2)nc1
• InChI: InChI=1S/C27H24Cl2FN5O4S/c1-3-40(37,38)19-8-9-22(31-14-19)35(2)15-23(36)32-18-12-20(28)24(21(29)13-18)27(10-11-27)26-33-25(39-34-26)16-4-6-17(30)7-5-16/h4-9,12-14H,3,10-11,15H2,1-2H3,(H,32,36)
• InChIKey: CSLONSUOHUXKMM-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 118.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.49
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-methylamino]acetamide?

The IUPAC name of N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-methylamino]acetamide (CID 134176149) is N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-methylamino]acetamide.

What is the SMILES notation for N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-methylamino]acetamide?

The canonical SMILES for N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-methylamino]acetamide is CCS(=O)(=O)c1ccc(N(C)CC(=O)Nc2cc(Cl)c(C3(c4noc(-c5ccc(F)cc5)n4)CC3)c(Cl)c2)nc1.

What is the InChIKey of N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-methylamino]acetamide?

The InChIKey is CSLONSUOHUXKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2FN5O4S/c1-3-40(37,38)19-8-9-22(31-14-19)35(2)15-23(36)32-18-12-20(28)24(21(29)13-18)27(10-11-27)26-33-25(39-34-26)16-4-6-17(30)7-5-16/h4-9,12-14H,3,10-11,15H2,1-2H3,(H,32,36).

What are the key properties of N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-methylamino]acetamide?

N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-methylamino]acetamide has a molecular weight of 604.49 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-methylamino]acetamide is sourced from PubChem (CID 134176149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).