N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C18H22FN5O2 — CID 91814118

IUPACN-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(NCC1CCN(c2ncc(F)cn2)CC1)c1noc2c1CCCC2
InChIInChI=1S/C18H22FN5O2/c19-13-10-21-18(22-11-13)24-7-5-12(6-8-24)9-20-17(25)16-14-3-1-2-4-15(14)26-23-16/h10-12H,1-9H2,(H,20,25)
InChIKeyAKVLYLDITKGAGY-UHFFFAOYSA-N
MW359.41 g/mol
LogP2.13
Rot. Bonds4

About N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 91814118) has the molecular formula C18H22FN5O2 and a molecular weight of 359.41 g/mol. Its IUPAC name is N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID91814118
Molecular FormulaC18H22FN5O2
Molecular Weight359.41 g/mol
Exact Mass359.18
IUPAC NameN-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(NCC1CCN(c2ncc(F)cn2)CC1)c1noc2c1CCCC2
InChIInChI=1S/C18H22FN5O2/c19-13-10-21-18(22-11-13)24-7-5-12(6-8-24)9-20-17(25)16-14-3-1-2-4-15(14)26-23-16/h10-12H,1-9H2,(H,20,25)
InChIKeyAKVLYLDITKGAGY-UHFFFAOYSA-N
XLogP2.13
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 91814118) is N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is O=C(NCC1CCN(c2ncc(F)cn2)CC1)c1noc2c1CCCC2.
What is the InChIKey of N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is AKVLYLDITKGAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O2/c19-13-10-21-18(22-11-13)24-7-5-12(6-8-24)9-20-17(25)16-14-3-1-2-4-15(14)26-23-16/h10-12H,1-9H2,(H,20,25).
What are the key properties of N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 359.41 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 91814118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).