2-methyl-N-[(1'-pyridin-3-ylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]propanamide

C18H24N6O4S — CID 146067474

IUPAC2-methyl-N-[(1'-pyridin-3-ylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]propanamide
SMILESCC(C)C(=O)NCc1nnn2c1COC1(CCN(S(=O)(=O)c3cccnc3)C1)C2
InChIInChI=1S/C18H24N6O4S/c1-13(2)17(25)20-9-15-16-10-28-18(12-24(16)22-21-15)5-7-23(11-18)29(26,27)14-4-3-6-19-8-14/h3-4,6,8,13H,5,7,9-12H2,1-2H3,(H,20,25)
InChIKeyUELFQSAAPOYMSF-UHFFFAOYSA-N
MW420.50 g/mol
LogP0.31
Rot. Bonds5

About 2-methyl-N-[(1'-pyridin-3-ylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]propanamide

2-methyl-N-[(1'-pyridin-3-ylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]propanamide (PubChem CID 146067474) has the molecular formula C18H24N6O4S and a molecular weight of 420.50 g/mol. Its IUPAC name is 2-methyl-N-[(1'-pyridin-3-ylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[(1'-pyridin-3-ylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]propanamide
PubChem CID146067474
Molecular FormulaC18H24N6O4S
Molecular Weight420.50 g/mol
Exact Mass420.16
IUPAC Name2-methyl-N-[(1'-pyridin-3-ylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]propanamide
SMILESCC(C)C(=O)NCc1nnn2c1COC1(CCN(S(=O)(=O)c3cccnc3)C1)C2
InChIInChI=1S/C18H24N6O4S/c1-13(2)17(25)20-9-15-16-10-28-18(12-24(16)22-21-15)5-7-23(11-18)29(26,27)14-4-3-6-19-8-14/h3-4,6,8,13H,5,7,9-12H2,1-2H3,(H,20,25)
InChIKeyUELFQSAAPOYMSF-UHFFFAOYSA-N
XLogP0.31
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
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'-(cyclobutanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide
CID 146067500
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-(4-methoxyphenyl)cyclopropanecarbonyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-2-sulfonamide
CID 146067643
(5R)-7-propan-2-yl-2-pyridin-3-ylsulfonyl-2,7-diazaspiro[4.5]decan-6-one
CID 97138313
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'-(cyclohexanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide
CID 146069795
4-ethyl-1-pyridin-3-ylsulfonylpiperidine-4-carboxylic acid
CID 63125638
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
2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane
CID 71871364
(2S)-1'-pyridin-3-ylsulfonylspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 97355023

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1'-pyridin-3-ylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]propanamide?
The IUPAC name of 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) is 2-methyl-N-[(1'-pyridin-3-ylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]propanamide.
What is the SMILES notation for 2-methyl-N-[(1'-pyridin-3-ylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]propanamide?
The canonical SMILES for 2-methyl-N-[(1'-pyridin-3-ylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]propanamide is CC(C)C(=O)NCc1nnn2c1COC1(CCN(S(=O)(=O)c3cccnc3)C1)C2.
What is the InChIKey of 2-methyl-N-[(1'-pyridin-3-ylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]propanamide?
The InChIKey is UELFQSAAPOYMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O4S/c1-13(2)17(25)20-9-15-16-10-28-18(12-24(16)22-21-15)5-7-23(11-18)29(26,27)14-4-3-6-19-8-14/h3-4,6,8,13H,5,7,9-12H2,1-2H3,(H,20,25).
What are the key properties of 2-methyl-N-[(1'-pyridin-3-ylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]propanamide?
2-methyl-N-[(1'-pyridin-3-ylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]propanamide has a molecular weight of 420.50 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1'-pyridin-3-ylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]propanamide is sourced from PubChem (CID 146067474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).