N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-5-morpholin-4-ylpyrazine-2-carboxamide

C29H37FN6O3 — CID 25206055

IUPACN-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-5-morpholin-4-ylpyrazine-2-carboxamide
SMILESO=C(NC1CCC(CCN2CCC(c3noc4cc(F)ccc34)CC2)CC1)c1cnc(N2CCOCC2)cn1
InChIInChI=1S/C29H37FN6O3/c30-22-3-6-24-26(17-22)39-34-28(24)21-8-11-35(12-9-21)10-7-20-1-4-23(5-2-20)33-29(37)25-18-32-27(19-31-25)36-13-15-38-16-14-36/h3,6,17-21,23H,1-2,4-5,7-16H2,(H,33,37)
InChIKeyLSHSMBQZYASNDB-UHFFFAOYSA-N
MW536.65 g/mol
LogP4.15
Rot. Bonds7

About N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-5-morpholin-4-ylpyrazine-2-carboxamide

N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-5-morpholin-4-ylpyrazine-2-carboxamide (PubChem CID 25206055) has the molecular formula C29H37FN6O3 and a molecular weight of 536.65 g/mol. Its IUPAC name is N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-5-morpholin-4-ylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-5-morpholin-4-ylpyrazine-2-carboxamide
PubChem CID25206055
Molecular FormulaC29H37FN6O3
Molecular Weight536.65 g/mol
Exact Mass536.29
IUPAC NameN-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-5-morpholin-4-ylpyrazine-2-carboxamide
SMILESO=C(NC1CCC(CCN2CCC(c3noc4cc(F)ccc34)CC2)CC1)c1cnc(N2CCOCC2)cn1
InChIInChI=1S/C29H37FN6O3/c30-22-3-6-24-26(17-22)39-34-28(24)21-8-11-35(12-9-21)10-7-20-1-4-23(5-2-20)33-29(37)25-18-32-27(19-31-25)36-13-15-38-16-14-36/h3,6,17-21,23H,1-2,4-5,7-16H2,(H,33,37)
InChIKeyLSHSMBQZYASNDB-UHFFFAOYSA-N
XLogP4.15
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-5-morpholin-4-ylpyrazine-2-carboxamide?
The IUPAC name of N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-5-morpholin-4-ylpyrazine-2-carboxamide (CID 25206055) is N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-5-morpholin-4-ylpyrazine-2-carboxamide.
What is the SMILES notation for N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-5-morpholin-4-ylpyrazine-2-carboxamide?
The canonical SMILES for N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-5-morpholin-4-ylpyrazine-2-carboxamide is O=C(NC1CCC(CCN2CCC(c3noc4cc(F)ccc34)CC2)CC1)c1cnc(N2CCOCC2)cn1.
What is the InChIKey of N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-5-morpholin-4-ylpyrazine-2-carboxamide?
The InChIKey is LSHSMBQZYASNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O3/c30-22-3-6-24-26(17-22)39-34-28(24)21-8-11-35(12-9-21)10-7-20-1-4-23(5-2-20)33-29(37)25-18-32-27(19-31-25)36-13-15-38-16-14-36/h3,6,17-21,23H,1-2,4-5,7-16H2,(H,33,37).
What are the key properties of N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-5-morpholin-4-ylpyrazine-2-carboxamide?
N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-5-morpholin-4-ylpyrazine-2-carboxamide has a molecular weight of 536.65 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-5-morpholin-4-ylpyrazine-2-carboxamide is sourced from PubChem (CID 25206055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).