N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3,3-dimethoxypropanamide

C24H35FN4O4 — CID 45110156

IUPACN-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3,3-dimethoxypropanamide
SMILESCOC(CC(=O)NC1CCC(CCN2CCN(c3noc4ccc(F)cc34)CC2)CC1)OC
InChIInChI=1S/C24H35FN4O4/c1-31-23(32-2)16-22(30)26-19-6-3-17(4-7-19)9-10-28-11-13-29(14-12-28)24-20-15-18(25)5-8-21(20)33-27-24/h5,8,15,17,19,23H,3-4,6-7,9-14,16H2,1-2H3,(H,26,30)
InChIKeyRSQNBIBUOIAZGA-UHFFFAOYSA-N
MW462.57 g/mol
LogP3.16
Rot. Bonds9

About N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3,3-dimethoxypropanamide

N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3,3-dimethoxypropanamide (PubChem CID 45110156) has the molecular formula C24H35FN4O4 and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3,3-dimethoxypropanamide.

Molecular Properties

Compound NameN-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3,3-dimethoxypropanamide
PubChem CID45110156
Molecular FormulaC24H35FN4O4
Molecular Weight462.57 g/mol
Exact Mass462.26
IUPAC NameN-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3,3-dimethoxypropanamide
SMILESCOC(CC(=O)NC1CCC(CCN2CCN(c3noc4ccc(F)cc34)CC2)CC1)OC
InChIInChI=1S/C24H35FN4O4/c1-31-23(32-2)16-22(30)26-19-6-3-17(4-7-19)9-10-28-11-13-29(14-12-28)24-20-15-18(25)5-8-21(20)33-27-24/h5,8,15,17,19,23H,3-4,6-7,9-14,16H2,1-2H3,(H,26,30)
InChIKeyRSQNBIBUOIAZGA-UHFFFAOYSA-N
XLogP3.16
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3,3-dimethoxypropanamide?
The IUPAC name of N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3,3-dimethoxypropanamide (CID 45110156) is N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3,3-dimethoxypropanamide.
What is the SMILES notation for N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3,3-dimethoxypropanamide?
The canonical SMILES for N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3,3-dimethoxypropanamide is COC(CC(=O)NC1CCC(CCN2CCN(c3noc4ccc(F)cc34)CC2)CC1)OC.
What is the InChIKey of N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3,3-dimethoxypropanamide?
The InChIKey is RSQNBIBUOIAZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN4O4/c1-31-23(32-2)16-22(30)26-19-6-3-17(4-7-19)9-10-28-11-13-29(14-12-28)24-20-15-18(25)5-8-21(20)33-27-24/h5,8,15,17,19,23H,3-4,6-7,9-14,16H2,1-2H3,(H,26,30).
What are the key properties of N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3,3-dimethoxypropanamide?
N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3,3-dimethoxypropanamide has a molecular weight of 462.57 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3,3-dimethoxypropanamide is sourced from PubChem (CID 45110156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).