N-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[3-(hydroxymethyl)cyclobutyl]acetamide

C26H36ClFN4O3 — CID 45111817

IUPACN-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[3-(hydroxymethyl)cyclobutyl]acetamide
SMILESO=C(CC1CC(CO)C1)NC1CCC(CCN2CCN(c3noc4cc(F)c(Cl)cc34)CC2)CC1
InChIInChI=1S/C26H36ClFN4O3/c27-22-14-21-24(15-23(22)28)35-30-26(21)32-9-7-31(8-10-32)6-5-17-1-3-20(4-2-17)29-25(34)13-18-11-19(12-18)16-33/h14-15,17-20,33H,1-13,16H2,(H,29,34)
InChIKeyKYZANQWLKKLPKR-UHFFFAOYSA-N
MW507.05 g/mol
LogP4.22
Rot. Bonds8

About N-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[3-(hydroxymethyl)cyclobutyl]acetamide

N-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[3-(hydroxymethyl)cyclobutyl]acetamide (PubChem CID 45111817) has the molecular formula C26H36ClFN4O3 and a molecular weight of 507.05 g/mol. Its IUPAC name is N-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[3-(hydroxymethyl)cyclobutyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[3-(hydroxymethyl)cyclobutyl]acetamide
PubChem CID45111817
Molecular FormulaC26H36ClFN4O3
Molecular Weight507.05 g/mol
Exact Mass506.25
IUPAC NameN-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[3-(hydroxymethyl)cyclobutyl]acetamide
SMILESO=C(CC1CC(CO)C1)NC1CCC(CCN2CCN(c3noc4cc(F)c(Cl)cc34)CC2)CC1
InChIInChI=1S/C26H36ClFN4O3/c27-22-14-21-24(15-23(22)28)35-30-26(21)32-9-7-31(8-10-32)6-5-17-1-3-20(4-2-17)29-25(34)13-18-11-19(12-18)16-33/h14-15,17-20,33H,1-13,16H2,(H,29,34)
InChIKeyKYZANQWLKKLPKR-UHFFFAOYSA-N
XLogP4.22
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.05
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[3-(hydroxymethyl)cyclobutyl]acetamide?
The IUPAC name of N-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[3-(hydroxymethyl)cyclobutyl]acetamide (CID 45111817) is N-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[3-(hydroxymethyl)cyclobutyl]acetamide.
What is the SMILES notation for N-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[3-(hydroxymethyl)cyclobutyl]acetamide?
The canonical SMILES for N-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[3-(hydroxymethyl)cyclobutyl]acetamide is O=C(CC1CC(CO)C1)NC1CCC(CCN2CCN(c3noc4cc(F)c(Cl)cc34)CC2)CC1.
What is the InChIKey of N-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[3-(hydroxymethyl)cyclobutyl]acetamide?
The InChIKey is KYZANQWLKKLPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClFN4O3/c27-22-14-21-24(15-23(22)28)35-30-26(21)32-9-7-31(8-10-32)6-5-17-1-3-20(4-2-17)29-25(34)13-18-11-19(12-18)16-33/h14-15,17-20,33H,1-13,16H2,(H,29,34).
What are the key properties of N-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[3-(hydroxymethyl)cyclobutyl]acetamide?
N-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[3-(hydroxymethyl)cyclobutyl]acetamide has a molecular weight of 507.05 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[3-(hydroxymethyl)cyclobutyl]acetamide is sourced from PubChem (CID 45111817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).