2-ethyl-N-[[1'-(thiophene-2-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]pyrazole-3-carboxamide

C20H23N7O3S — CID 146069796

IUPAC2-ethyl-N-[[1'-(thiophene-2-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]pyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)NCc1nnn2c1COC1(CCN(C(=O)c3cccs3)C1)C2
InChIInChI=1S/C20H23N7O3S/c1-2-26-15(5-7-22-26)18(28)21-10-14-16-11-30-20(13-27(16)24-23-14)6-8-25(12-20)19(29)17-4-3-9-31-17/h3-5,7,9H,2,6,8,10-13H2,1H3,(H,21,28)
InChIKeyPAPIBYROSOOIFS-UHFFFAOYSA-N
MW441.52 g/mol
LogP1.30
Rot. Bonds5

About 2-ethyl-N-[[1'-(thiophene-2-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]pyrazole-3-carboxamide

2-ethyl-N-[[1'-(thiophene-2-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]pyrazole-3-carboxamide (PubChem CID 146069796) has the molecular formula C20H23N7O3S and a molecular weight of 441.52 g/mol. Its IUPAC name is 2-ethyl-N-[[1'-(thiophene-2-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[[1'-(thiophene-2-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]pyrazole-3-carboxamide
PubChem CID146069796
Molecular FormulaC20H23N7O3S
Molecular Weight441.52 g/mol
Exact Mass441.16
IUPAC Name2-ethyl-N-[[1'-(thiophene-2-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]pyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)NCc1nnn2c1COC1(CCN(C(=O)c3cccs3)C1)C2
InChIInChI=1S/C20H23N7O3S/c1-2-26-15(5-7-22-26)18(28)21-10-14-16-11-30-20(13-27(16)24-23-14)6-8-25(12-20)19(29)17-4-3-9-31-17/h3-5,7,9H,2,6,8,10-13H2,1H3,(H,21,28)
InChIKeyPAPIBYROSOOIFS-UHFFFAOYSA-N
XLogP1.30
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[[1'-(thiophene-2-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]pyrazole-3-carboxamide?
The IUPAC name of 2-ethyl-N-[[1'-(thiophene-2-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]pyrazole-3-carboxamide (CID 146069796) is 2-ethyl-N-[[1'-(thiophene-2-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-ethyl-N-[[1'-(thiophene-2-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-ethyl-N-[[1'-(thiophene-2-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]pyrazole-3-carboxamide is CCn1nccc1C(=O)NCc1nnn2c1COC1(CCN(C(=O)c3cccs3)C1)C2.
What is the InChIKey of 2-ethyl-N-[[1'-(thiophene-2-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]pyrazole-3-carboxamide?
The InChIKey is PAPIBYROSOOIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3S/c1-2-26-15(5-7-22-26)18(28)21-10-14-16-11-30-20(13-27(16)24-23-14)6-8-25(12-20)19(29)17-4-3-9-31-17/h3-5,7,9H,2,6,8,10-13H2,1H3,(H,21,28).
What are the key properties of 2-ethyl-N-[[1'-(thiophene-2-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]pyrazole-3-carboxamide?
2-ethyl-N-[[1'-(thiophene-2-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]pyrazole-3-carboxamide has a molecular weight of 441.52 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[[1'-(thiophene-2-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146069796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).