N-[[1'-[(2-chlorophenyl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide

C22H28ClN5O3 — CID 146067553

IUPACN-[[1'-[(2-chlorophenyl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide
SMILESO=C(NCc1nnn2c1COC1(CCN(Cc3ccccc3Cl)C1)C2)C1CCOCC1
InChIInChI=1S/C22H28ClN5O3/c23-18-4-2-1-3-17(18)12-27-8-7-22(14-27)15-28-20(13-31-22)19(25-26-28)11-24-21(29)16-5-9-30-10-6-16/h1-4,16H,5-15H2,(H,24,29)
InChIKeyQJAJJSBHAIZXDJ-UHFFFAOYSA-N
MW445.95 g/mol
LogP2.15
Rot. Bonds5

About N-[[1'-[(2-chlorophenyl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide

N-[[1'-[(2-chlorophenyl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide (PubChem CID 146067553) has the molecular formula C22H28ClN5O3 and a molecular weight of 445.95 g/mol. Its IUPAC name is N-[[1'-[(2-chlorophenyl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[[1'-[(2-chlorophenyl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide
PubChem CID146067553
Molecular FormulaC22H28ClN5O3
Molecular Weight445.95 g/mol
Exact Mass445.19
IUPAC NameN-[[1'-[(2-chlorophenyl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide
SMILESO=C(NCc1nnn2c1COC1(CCN(Cc3ccccc3Cl)C1)C2)C1CCOCC1
InChIInChI=1S/C22H28ClN5O3/c23-18-4-2-1-3-17(18)12-27-8-7-22(14-27)15-28-20(13-31-22)19(25-26-28)11-24-21(29)16-5-9-30-10-6-16/h1-4,16H,5-15H2,(H,24,29)
InChIKeyQJAJJSBHAIZXDJ-UHFFFAOYSA-N
XLogP2.15
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide
CID 146067438
N-[[1'-[2-(4-fluorophenoxy)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide
CID 146067442
N-[[1'-(1-ethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide
CID 146067571
N-[[1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide
CID 146069779
N-[[1'-(1-methylimidazol-4-yl)sulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide
CID 154578786
2-methyl-N-[(1'-pyridin-3-ylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]propanamide
CID 146067474
(3R)-1-[(2-chlorophenyl)methyl]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 93489973
N-[(2-chlorophenyl)methyl]cyclopropanecarboxamide
CID 899098
N-[(2-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 53284707
9-[(2-chlorophenyl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155986013
N-[(5-benzyl-7-methyl-6-oxo-4,7-dihydrotriazolo[1,5-a]pyrazin-3-yl)methyl]oxane-4-carboxamide
CID 146068464
1-[(2-chlorophenyl)methyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide
CID 45007673

Frequently Asked Questions

What is the IUPAC name of N-[[1'-[(2-chlorophenyl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide?
The IUPAC name of N-[[1'-[(2-chlorophenyl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide (CID 146067553) is N-[[1'-[(2-chlorophenyl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[[1'-[(2-chlorophenyl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide?
The canonical SMILES for N-[[1'-[(2-chlorophenyl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide is O=C(NCc1nnn2c1COC1(CCN(Cc3ccccc3Cl)C1)C2)C1CCOCC1.
What is the InChIKey of N-[[1'-[(2-chlorophenyl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide?
The InChIKey is QJAJJSBHAIZXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O3/c23-18-4-2-1-3-17(18)12-27-8-7-22(14-27)15-28-20(13-31-22)19(25-26-28)11-24-21(29)16-5-9-30-10-6-16/h1-4,16H,5-15H2,(H,24,29).
What are the key properties of N-[[1'-[(2-chlorophenyl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide?
N-[[1'-[(2-chlorophenyl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide has a molecular weight of 445.95 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1'-[(2-chlorophenyl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 146067553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).