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

C16H25N5O5S — CID 146067574

IUPACN-[(1'-methylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]oxane-4-carboxamide
SMILESCS(=O)(=O)N1CCC2(C1)Cn1nnc(CNC(=O)C3CCOCC3)c1CO2
InChIInChI=1S/C16H25N5O5S/c1-27(23,24)20-5-4-16(10-20)11-21-14(9-26-16)13(18-19-21)8-17-15(22)12-2-6-25-7-3-12/h12H,2-11H2,1H3,(H,17,22)
InChIKeyBTJKHIJCCCTTLD-UHFFFAOYSA-N
MW399.47 g/mol
LogP-0.74
Rot. Bonds4

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

N-[(1'-methylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]oxane-4-carboxamide (PubChem CID 146067574) has the molecular formula C16H25N5O5S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[(1'-methylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(1'-methylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]oxane-4-carboxamide
PubChem CID146067574
Molecular FormulaC16H25N5O5S
Molecular Weight399.47 g/mol
Exact Mass399.16
IUPAC NameN-[(1'-methylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]oxane-4-carboxamide
SMILESCS(=O)(=O)N1CCC2(C1)Cn1nnc(CNC(=O)C3CCOCC3)c1CO2
InChIInChI=1S/C16H25N5O5S/c1-27(23,24)20-5-4-16(10-20)11-21-14(9-26-16)13(18-19-21)8-17-15(22)12-2-6-25-7-3-12/h12H,2-11H2,1H3,(H,17,22)
InChIKeyBTJKHIJCCCTTLD-UHFFFAOYSA-N
XLogP-0.74
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1'-methylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]oxane-4-carboxamide?
The IUPAC name of N-[(1'-methylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]oxane-4-carboxamide (CID 146067574) is N-[(1'-methylsulfonylspiro[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'-methylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]oxane-4-carboxamide?
The canonical SMILES for N-[(1'-methylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]oxane-4-carboxamide is CS(=O)(=O)N1CCC2(C1)Cn1nnc(CNC(=O)C3CCOCC3)c1CO2.
What is the InChIKey of N-[(1'-methylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]oxane-4-carboxamide?
The InChIKey is BTJKHIJCCCTTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O5S/c1-27(23,24)20-5-4-16(10-20)11-21-14(9-26-16)13(18-19-21)8-17-15(22)12-2-6-25-7-3-12/h12H,2-11H2,1H3,(H,17,22).
What are the key properties of N-[(1'-methylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]oxane-4-carboxamide?
N-[(1'-methylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]oxane-4-carboxamide has a molecular weight of 399.47 g/mol, XLogP of -0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1'-methylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 146067574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).