N-[[1'-(2,4-dimethoxybenzoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide

C21H29N5O6S — CID 146069753

IUPACN-[[1'-(2,4-dimethoxybenzoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCc1nnn2c1COC1(CCN(C(=O)c3ccc(OC)cc3OC)C1)C2
InChIInChI=1S/C21H29N5O6S/c1-4-9-33(28,29)22-11-17-18-12-32-21(14-26(18)24-23-17)7-8-25(13-21)20(27)16-6-5-15(30-2)10-19(16)31-3/h5-6,10,22H,4,7-9,11-14H2,1-3H3
InChIKeyRZLNJHCVCOTTAO-UHFFFAOYSA-N
MW479.56 g/mol
LogP0.94
Rot. Bonds8

About N-[[1'-(2,4-dimethoxybenzoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide

N-[[1'-(2,4-dimethoxybenzoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide (PubChem CID 146069753) has the molecular formula C21H29N5O6S and a molecular weight of 479.56 g/mol. Its IUPAC name is N-[[1'-(2,4-dimethoxybenzoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[[1'-(2,4-dimethoxybenzoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide
PubChem CID146069753
Molecular FormulaC21H29N5O6S
Molecular Weight479.56 g/mol
Exact Mass479.18
IUPAC NameN-[[1'-(2,4-dimethoxybenzoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCc1nnn2c1COC1(CCN(C(=O)c3ccc(OC)cc3OC)C1)C2
InChIInChI=1S/C21H29N5O6S/c1-4-9-33(28,29)22-11-17-18-12-32-21(14-26(18)24-23-17)7-8-25(13-21)20(27)16-6-5-15(30-2)10-19(16)31-3/h5-6,10,22H,4,7-9,11-14H2,1-3H3
InChIKeyRZLNJHCVCOTTAO-UHFFFAOYSA-N
XLogP0.94
TPSA124.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
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
(2,4-dimethoxyphenyl)-[(3R,5S)-3-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 155876839
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
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 120806079
1-(2,4-dimethoxybenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259319
N-[[1'-(cyclobutanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide
CID 146067500
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
N-[(1'-cyclopropylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]-3-methylbenzamide
CID 146067483
1,1-dimethyl-3-[[1'-(1-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]urea
CID 154578822
N-[[1'-(2-methoxyacetyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-3-methylbutanamide
CID 154578862
6-methoxy-1'-(2-methoxybenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108768631

Frequently Asked Questions

What is the IUPAC name of N-[[1'-(2,4-dimethoxybenzoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide?
The IUPAC name of 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) is N-[[1'-(2,4-dimethoxybenzoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide.
What is the SMILES notation for N-[[1'-(2,4-dimethoxybenzoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide?
The canonical SMILES for N-[[1'-(2,4-dimethoxybenzoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide is CCCS(=O)(=O)NCc1nnn2c1COC1(CCN(C(=O)c3ccc(OC)cc3OC)C1)C2.
What is the InChIKey of N-[[1'-(2,4-dimethoxybenzoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide?
The InChIKey is RZLNJHCVCOTTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O6S/c1-4-9-33(28,29)22-11-17-18-12-32-21(14-26(18)24-23-17)7-8-25(13-21)20(27)16-6-5-15(30-2)10-19(16)31-3/h5-6,10,22H,4,7-9,11-14H2,1-3H3.
What are the key properties of N-[[1'-(2,4-dimethoxybenzoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide?
N-[[1'-(2,4-dimethoxybenzoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide has a molecular weight of 479.56 g/mol, XLogP of 0.94, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1'-(2,4-dimethoxybenzoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide is sourced from PubChem (CID 146069753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).