2-acetamido-N-[(4R,5S)-9-(1,3-benzoxazol-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide

C21H28N4O5 — CID 137340141

IUPAC2-acetamido-N-[(4R,5S)-9-(1,3-benzoxazol-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
SMILESCC(=O)NCC(=O)N[C@]1(C)CCOC2(CCN(c3nc4ccccc4o3)CC2)[C@H]1O
InChIInChI=1S/C21H28N4O5/c1-14(26)22-13-17(27)24-20(2)9-12-29-21(18(20)28)7-10-25(11-8-21)19-23-15-5-3-4-6-16(15)30-19/h3-6,18,28H,7-13H2,1-2H3,(H,22,26)(H,24,27)/t18-,20+/m0/s1
InChIKeyQENLMRXZXPAIOM-AZUAARDMSA-N
MW416.48 g/mol
LogP0.96
Rot. Bonds4

About 2-acetamido-N-[(4R,5S)-9-(1,3-benzoxazol-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide

2-acetamido-N-[(4R,5S)-9-(1,3-benzoxazol-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide (PubChem CID 137340141) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-acetamido-N-[(4R,5S)-9-(1,3-benzoxazol-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide.

Molecular Properties

Compound Name2-acetamido-N-[(4R,5S)-9-(1,3-benzoxazol-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
PubChem CID137340141
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name2-acetamido-N-[(4R,5S)-9-(1,3-benzoxazol-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
SMILESCC(=O)NCC(=O)N[C@]1(C)CCOC2(CCN(c3nc4ccccc4o3)CC2)[C@H]1O
InChIInChI=1S/C21H28N4O5/c1-14(26)22-13-17(27)24-20(2)9-12-29-21(18(20)28)7-10-25(11-8-21)19-23-15-5-3-4-6-16(15)30-19/h3-6,18,28H,7-13H2,1-2H3,(H,22,26)(H,24,27)/t18-,20+/m0/s1
InChIKeyQENLMRXZXPAIOM-AZUAARDMSA-N
XLogP0.96
TPSA116.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-acetamido-N-[(4R,5S)-9-(1,3-benzoxazol-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide with MolForge

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Related Compounds

2-acetamido-N-[(4R,5S)-9-(6-cyano-2-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137334514
1-(1,3-benzoxazol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 18145860
N-[(4S,5R)-5-hydroxy-4-methyl-9-(5-methyl-1,2,4-oxadiazol-3-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-phenylacetamide
CID 166616434
methyl 2-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]acetate
CID 26324181
1-(1,3-benzoxazol-2-yl)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 24584538
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
N-[(4R,5S)-5-hydroxy-4-methyl-9-[(4-phenylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137343409
7-(1,3-benzoxazol-2-yl)-1,4-dioxa-7-azaspiro[4.4]nonane
CID 130799617
N-[(4S,5R)-5-hydroxy-4-methyl-9-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-morpholin-4-ylacetamide
CID 169413140
1-(1,3-benzoxazol-2-yl)-N-butylpiperidine-4-carboxamide
CID 15993683
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]butanamide
CID 121109371
1-(1,3-benzoxazol-2-yl)-N-(2,2-diphenylpropyl)piperidine-4-carboxamide
CID 24584539

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(4R,5S)-9-(1,3-benzoxazol-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The IUPAC name of 2-acetamido-N-[(4R,5S)-9-(1,3-benzoxazol-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide (CID 137340141) is 2-acetamido-N-[(4R,5S)-9-(1,3-benzoxazol-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide.
What is the SMILES notation for 2-acetamido-N-[(4R,5S)-9-(1,3-benzoxazol-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The canonical SMILES for 2-acetamido-N-[(4R,5S)-9-(1,3-benzoxazol-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide is CC(=O)NCC(=O)N[C@]1(C)CCOC2(CCN(c3nc4ccccc4o3)CC2)[C@H]1O.
What is the InChIKey of 2-acetamido-N-[(4R,5S)-9-(1,3-benzoxazol-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The InChIKey is QENLMRXZXPAIOM-AZUAARDMSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-14(26)22-13-17(27)24-20(2)9-12-29-21(18(20)28)7-10-25(11-8-21)19-23-15-5-3-4-6-16(15)30-19/h3-6,18,28H,7-13H2,1-2H3,(H,22,26)(H,24,27)/t18-,20+/m0/s1.
What are the key properties of 2-acetamido-N-[(4R,5S)-9-(1,3-benzoxazol-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
2-acetamido-N-[(4R,5S)-9-(1,3-benzoxazol-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide has a molecular weight of 416.48 g/mol, XLogP of 0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(4R,5S)-9-(1,3-benzoxazol-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide is sourced from PubChem (CID 137340141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).