N-[1-[[(4R)-4-hydroxy-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide

C22H34N4O4 — CID 124942700

IUPACN-[1-[[(4R)-4-hydroxy-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(C[C@@]2(O)CCCN(C(=O)c3noc4c3CCCC4)CC2)CC1
InChIInChI=1S/C22H34N4O4/c1-16(27)23-17-7-12-25(13-8-17)15-22(29)9-4-11-26(14-10-22)21(28)20-18-5-2-3-6-19(18)30-24-20/h17,29H,2-15H2,1H3,(H,23,27)/t22-/m1/s1
InChIKeyAXCQCVFQERAHHN-JOCHJYFZSA-N
MW418.54 g/mol
LogP1.51
Rot. Bonds4

About N-[1-[[(4R)-4-hydroxy-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide

N-[1-[[(4R)-4-hydroxy-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide (PubChem CID 124942700) has the molecular formula C22H34N4O4 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[1-[[(4R)-4-hydroxy-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[[(4R)-4-hydroxy-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
PubChem CID124942700
Molecular FormulaC22H34N4O4
Molecular Weight418.54 g/mol
Exact Mass418.26
IUPAC NameN-[1-[[(4R)-4-hydroxy-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(C[C@@]2(O)CCCN(C(=O)c3noc4c3CCCC4)CC2)CC1
InChIInChI=1S/C22H34N4O4/c1-16(27)23-17-7-12-25(13-8-17)15-22(29)9-4-11-26(14-10-22)21(28)20-18-5-2-3-6-19(18)30-24-20/h17,29H,2-15H2,1H3,(H,23,27)/t22-/m1/s1
InChIKeyAXCQCVFQERAHHN-JOCHJYFZSA-N
XLogP1.51
TPSA98.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(4R)-4-hydroxy-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of N-[1-[[(4R)-4-hydroxy-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide (CID 124942700) is N-[1-[[(4R)-4-hydroxy-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[[(4R)-4-hydroxy-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[[(4R)-4-hydroxy-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide is CC(=O)NC1CCN(C[C@@]2(O)CCCN(C(=O)c3noc4c3CCCC4)CC2)CC1.
What is the InChIKey of N-[1-[[(4R)-4-hydroxy-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide?
The InChIKey is AXCQCVFQERAHHN-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H34N4O4/c1-16(27)23-17-7-12-25(13-8-17)15-22(29)9-4-11-26(14-10-22)21(28)20-18-5-2-3-6-19(18)30-24-20/h17,29H,2-15H2,1H3,(H,23,27)/t22-/m1/s1.
What are the key properties of N-[1-[[(4R)-4-hydroxy-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide?
N-[1-[[(4R)-4-hydroxy-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide has a molecular weight of 418.54 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(4R)-4-hydroxy-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 124942700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).