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

C20H25N5O4S — CID 146067483

IUPACN-[(1'-cyclopropylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCc2nnn3c2COC2(CCN(S(=O)(=O)C4CC4)C2)C3)c1
InChIInChI=1S/C20H25N5O4S/c1-14-3-2-4-15(9-14)19(26)21-10-17-18-11-29-20(13-25(18)23-22-17)7-8-24(12-20)30(27,28)16-5-6-16/h2-4,9,16H,5-8,10-13H2,1H3,(H,21,26)
InChIKeyJJGQRXSDRYPVRX-UHFFFAOYSA-N
MW431.52 g/mol
LogP0.98
Rot. Bonds5

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

N-[(1'-cyclopropylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]-3-methylbenzamide (PubChem CID 146067483) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[(1'-cyclopropylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1'-cyclopropylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]-3-methylbenzamide
PubChem CID146067483
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC NameN-[(1'-cyclopropylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCc2nnn3c2COC2(CCN(S(=O)(=O)C4CC4)C2)C3)c1
InChIInChI=1S/C20H25N5O4S/c1-14-3-2-4-15(9-14)19(26)21-10-17-18-11-29-20(13-25(18)23-22-17)7-8-24(12-20)30(27,28)16-5-6-16/h2-4,9,16H,5-8,10-13H2,1H3,(H,21,26)
InChIKeyJJGQRXSDRYPVRX-UHFFFAOYSA-N
XLogP0.98
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1'-cyclopropylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]-3-methylbenzamide?
The IUPAC name of N-[(1'-cyclopropylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]-3-methylbenzamide (CID 146067483) is N-[(1'-cyclopropylsulfonylspiro[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'-cyclopropylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]-3-methylbenzamide?
The canonical SMILES for N-[(1'-cyclopropylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]-3-methylbenzamide is Cc1cccc(C(=O)NCc2nnn3c2COC2(CCN(S(=O)(=O)C4CC4)C2)C3)c1.
What is the InChIKey of N-[(1'-cyclopropylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]-3-methylbenzamide?
The InChIKey is JJGQRXSDRYPVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-14-3-2-4-15(9-14)19(26)21-10-17-18-11-29-20(13-25(18)23-22-17)7-8-24(12-20)30(27,28)16-5-6-16/h2-4,9,16H,5-8,10-13H2,1H3,(H,21,26).
What are the key properties of N-[(1'-cyclopropylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]-3-methylbenzamide?
N-[(1'-cyclopropylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]-3-methylbenzamide has a molecular weight of 431.52 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1'-cyclopropylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]-3-methylbenzamide is sourced from PubChem (CID 146067483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).