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

C20H22N6O3S — CID 175814605

IUPAC3-(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
SMILES[H]N=S(N)(=O)c1c(C(=O)Nc2c3c(cc4c2C(C#N)CC4)CCC3)nn2c1OCCC2
InChIInChI=1S/C20H22N6O3S/c21-10-13-6-5-12-9-11-3-1-4-14(11)16(15(12)13)24-19(27)17-18(30(22,23)28)20-26(25-17)7-2-8-29-20/h9,13H,1-8H2,(H,24,27)(H3,22,23,28)
InChIKeyYYZKVOHXVPVEGE-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.24
Rot. Bonds3

About 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

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 (PubChem CID 175814605) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID175814605
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC Name3-(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
SMILES[H]N=S(N)(=O)c1c(C(=O)Nc2c3c(cc4c2C(C#N)CC4)CCC3)nn2c1OCCC2
InChIInChI=1S/C20H22N6O3S/c21-10-13-6-5-12-9-11-3-1-4-14(11)16(15(12)13)24-19(27)17-18(30(22,23)28)20-26(25-17)7-2-8-29-20/h9,13H,1-8H2,(H,24,27)(H3,22,23,28)
InChIKeyYYZKVOHXVPVEGE-UHFFFAOYSA-N
XLogP2.24
TPSA146.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 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-[(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)-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
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-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3S)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 156755512
1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(4S)-4-methyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea
CID 165369720
1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 135240787
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-(3,4-dihydro-2H-imidazo[5,1-b][1,3]oxazin-8-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 135241185
7-(aminosulfonimidoyl)-N-[(3R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-2-carboxamide
CID 168750947
1-[amino-oxo-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl)-λ6-sulfanylidene]-3-(1,2,3,6,7,8-hexahydro-as-indacen-4-yl)urea
CID 146611078
3-(5-cyano-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 130380516

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]N=S(N)(=O)c1c(C(=O)Nc2c3c(cc4c2C(C#N)CC4)CCC3)nn2c1OCCC2.
What is the InChIKey of 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?
The InChIKey is YYZKVOHXVPVEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c21-10-13-6-5-12-9-11-3-1-4-14(11)16(15(12)13)24-19(27)17-18(30(22,23)28)20-26(25-17)7-2-8-29-20/h9,13H,1-8H2,(H,24,27)(H3,22,23,28).
What are the key properties of 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?
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 has a molecular weight of 426.50 g/mol, XLogP of 2.24, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175814605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).