3-(aminosulfonimidoyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6-(2-methoxyethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

C22H29N5O4S — CID 175814658

IUPAC3-(aminosulfonimidoyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6-(2-methoxyethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILES[H]N=S(N)(=O)c1c(C(=O)Nc2c3c(cc4c2CCC4)CCC3)nn2c1OCC(CCOC)C2
InChIInChI=1S/C22H29N5O4S/c1-30-9-8-13-11-27-22(31-12-13)20(32(23,24)29)19(26-27)21(28)25-18-16-6-2-4-14(16)10-15-5-3-7-17(15)18/h10,13H,2-9,11-12H2,1H3,(H,25,28)(H3,23,24,29)
InChIKeyBBQVOPYVBARUQW-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.44
Rot. Bonds6

About 3-(aminosulfonimidoyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6-(2-methoxyethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

3-(aminosulfonimidoyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6-(2-methoxyethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (PubChem CID 175814658) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 3-(aminosulfonimidoyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6-(2-methoxyethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.

Molecular Properties

Compound Name3-(aminosulfonimidoyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6-(2-methoxyethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
PubChem CID175814658
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Name3-(aminosulfonimidoyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6-(2-methoxyethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILES[H]N=S(N)(=O)c1c(C(=O)Nc2c3c(cc4c2CCC4)CCC3)nn2c1OCC(CCOC)C2
InChIInChI=1S/C22H29N5O4S/c1-30-9-8-13-11-27-22(31-12-13)20(32(23,24)29)19(26-27)21(28)25-18-16-6-2-4-14(16)10-15-5-3-7-17(15)18/h10,13H,2-9,11-12H2,1H3,(H,25,28)(H3,23,24,29)
InChIKeyBBQVOPYVBARUQW-UHFFFAOYSA-N
XLogP2.44
TPSA132.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-(aminosulfonimidoyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6-(2-methoxyethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide with MolForge

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Related Compounds

3-(aminosulfonimidoyl)-N-[(3R)-3-ethyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 168751077
3-(aminosulfonimidoyl)-N-(3-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 175814605
3-(aminosulfonimidoyl)-N-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 168750923
1-[amino-[6-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165370006
3-(aminosulfonimidoyl)-N-[(3R)-8-fluoro-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 168751037
3-(aminosulfonimidoyl)-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 175814593
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylaminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
CID 170014232
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea
CID 166047737
[3-[[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl N-methylcarbamate
CID 168751007
7-(aminosulfonimidoyl)-N-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-2-(methoxymethyl)-3H-pyrazolo[5,1-b][1,3]oxazole-2-carboxamide
CID 168751130
7-(aminosulfonimidoyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(hydroxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-2-carboxamide
CID 175814500
1-[[6-(3-aminoazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 157130927

Frequently Asked Questions

What is the IUPAC name of 3-(aminosulfonimidoyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6-(2-methoxyethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The IUPAC name of 3-(aminosulfonimidoyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6-(2-methoxyethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (CID 175814658) is 3-(aminosulfonimidoyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6-(2-methoxyethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.
What is the SMILES notation for 3-(aminosulfonimidoyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6-(2-methoxyethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The canonical SMILES for 3-(aminosulfonimidoyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6-(2-methoxyethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is [H]N=S(N)(=O)c1c(C(=O)Nc2c3c(cc4c2CCC4)CCC3)nn2c1OCC(CCOC)C2.
What is the InChIKey of 3-(aminosulfonimidoyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6-(2-methoxyethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The InChIKey is BBQVOPYVBARUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-30-9-8-13-11-27-22(31-12-13)20(32(23,24)29)19(26-27)21(28)25-18-16-6-2-4-14(16)10-15-5-3-7-17(15)18/h10,13H,2-9,11-12H2,1H3,(H,25,28)(H3,23,24,29).
What are the key properties of 3-(aminosulfonimidoyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6-(2-methoxyethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
3-(aminosulfonimidoyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6-(2-methoxyethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminosulfonimidoyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6-(2-methoxyethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is sourced from PubChem (CID 175814658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).