N-[[1'-(cyclobutanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide

C22H27N5O3 — CID 146067500

IUPACN-[[1'-(cyclobutanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCc2nnn3c2COC2(CCN(C(=O)C4CCC4)C2)C3)c1
InChIInChI=1S/C22H27N5O3/c1-15-4-2-7-17(10-15)20(28)23-11-18-19-12-30-22(14-27(19)25-24-18)8-9-26(13-22)21(29)16-5-3-6-16/h2,4,7,10,16H,3,5-6,8-9,11-14H2,1H3,(H,23,28)
InChIKeyWUXFINCOBKANAQ-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.82
Rot. Bonds4

About N-[[1'-(cyclobutanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide

N-[[1'-(cyclobutanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide (PubChem CID 146067500) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[[1'-(cyclobutanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[1'-(cyclobutanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide
PubChem CID146067500
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC NameN-[[1'-(cyclobutanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCc2nnn3c2COC2(CCN(C(=O)C4CCC4)C2)C3)c1
InChIInChI=1S/C22H27N5O3/c1-15-4-2-7-17(10-15)20(28)23-11-18-19-12-30-22(14-27(19)25-24-18)8-9-26(13-22)21(29)16-5-3-6-16/h2,4,7,10,16H,3,5-6,8-9,11-14H2,1H3,(H,23,28)
InChIKeyWUXFINCOBKANAQ-UHFFFAOYSA-N
XLogP1.82
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1'-cyclopropylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]-3-methylbenzamide
CID 146067483
N-[[1'-(benzenesulfonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide
CID 146067507
N-[[1'-(cyclohexanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide
CID 146069795
1,1-diethyl-3-[[1'-[2-(3-methoxyphenyl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea
CID 146067529
N-[(1'-methylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]oxane-4-carboxamide
CID 146067574
1,1-diethyl-3-[[1'-(4-methyl-1,3-oxazole-5-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea
CID 146067637
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
N-[[1'-(3-phenylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide
CID 146069749
N-[[1'-(2,4-dimethoxybenzoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide
CID 146069753
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
(3-methylphenyl)-[(5R)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 97374282
N-[[1'-[1-(4-methoxyphenyl)cyclopropanecarbonyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-2-sulfonamide
CID 146067643

Frequently Asked Questions

What is the IUPAC name of N-[[1'-(cyclobutanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide?
The IUPAC name of N-[[1'-(cyclobutanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide (CID 146067500) is N-[[1'-(cyclobutanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide.
What is the SMILES notation for N-[[1'-(cyclobutanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide?
The canonical SMILES for N-[[1'-(cyclobutanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide is Cc1cccc(C(=O)NCc2nnn3c2COC2(CCN(C(=O)C4CCC4)C2)C3)c1.
What is the InChIKey of N-[[1'-(cyclobutanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide?
The InChIKey is WUXFINCOBKANAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-15-4-2-7-17(10-15)20(28)23-11-18-19-12-30-22(14-27(19)25-24-18)8-9-26(13-22)21(29)16-5-3-6-16/h2,4,7,10,16H,3,5-6,8-9,11-14H2,1H3,(H,23,28).
What are the key properties of N-[[1'-(cyclobutanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide?
N-[[1'-(cyclobutanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide has a molecular weight of 409.49 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1'-(cyclobutanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide is sourced from PubChem (CID 146067500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).