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

C21H27N5O4S — CID 168750947

IUPAC7-(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
SMILES[H]N=S(N)(=O)c1cnn2c1OC(C(=O)Nc1c3c(cc4c1[C@H](COC)CC4)CCC3)C2C
InChIInChI=1S/C21H27N5O4S/c1-11-19(30-21-16(31(22,23)28)9-24-26(11)21)20(27)25-18-15-5-3-4-12(15)8-13-6-7-14(10-29-2)17(13)18/h8-9,11,14,19H,3-7,10H2,1-2H3,(H,25,27)(H3,22,23,28)/t11?,14-,19?/m0/s1
InChIKeyJACJVPBFSZYSFS-MWCFJMDPSA-N
MW445.55 g/mol
LogP2.29
Rot. Bonds5

About 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

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 (PubChem CID 168750947) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID168750947
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Name7-(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
SMILES[H]N=S(N)(=O)c1cnn2c1OC(C(=O)Nc1c3c(cc4c1[C@H](COC)CC4)CCC3)C2C
InChIInChI=1S/C21H27N5O4S/c1-11-19(30-21-16(31(22,23)28)9-24-26(11)21)20(27)25-18-15-5-3-4-12(15)8-13-6-7-14(10-29-2)17(13)18/h8-9,11,14,19H,3-7,10H2,1-2H3,(H,25,27)(H3,22,23,28)/t11?,14-,19?/m0/s1
InChIKeyJACJVPBFSZYSFS-MWCFJMDPSA-N
XLogP2.29
TPSA132.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-(amino-oxo-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane]-3-yl-λ6-sulfanylidene)-3-[(3R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 165370210
[[(3S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylamino]-[(3R)-3-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxidosulfanium
CID 174065112
7-(aminosulfonimidoyl)-N-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-2,2-dimethyl-3H-pyrazolo[5,1-b][1,3]oxazole-3-carboxamide
CID 168751166
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
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
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
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
1-[amino-(3-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165370310
1-[amino-[(2S)-2-(methoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-[(2S)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 165370297
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-[S-[(2R)-2-(methoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-N-tritylsulfonimidoyl]-3-[(4S)-4-methyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea
CID 165370103

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]N=S(N)(=O)c1cnn2c1OC(C(=O)Nc1c3c(cc4c1[C@H](COC)CC4)CCC3)C2C.
What is the InChIKey of 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?
The InChIKey is JACJVPBFSZYSFS-MWCFJMDPSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-11-19(30-21-16(31(22,23)28)9-24-26(11)21)20(27)25-18-15-5-3-4-12(15)8-13-6-7-14(10-29-2)17(13)18/h8-9,11,14,19H,3-7,10H2,1-2H3,(H,25,27)(H3,22,23,28)/t11?,14-,19?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 445.55 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168750947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).