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

C21H27N5O3S — CID 168751077

IUPAC3-(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
SMILES[H]N=S(N)(=O)c1c(C(=O)Nc2c3c(cc4c2[C@H](CC)CC4)CCC3)nn2c1OCCC2
InChIInChI=1S/C21H27N5O3S/c1-2-12-7-8-14-11-13-5-3-6-15(13)17(16(12)14)24-20(27)18-19(30(22,23)28)21-26(25-18)9-4-10-29-21/h11-12H,2-10H2,1H3,(H,24,27)(H3,22,23,28)/t12-/m1/s1
InChIKeyVKHCFONFGMQXSQ-GFCCVEGCSA-N
MW429.55 g/mol
LogP3.13
Rot. Bonds4

About 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

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 (PubChem CID 168751077) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID168751077
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name3-(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
SMILES[H]N=S(N)(=O)c1c(C(=O)Nc2c3c(cc4c2[C@H](CC)CC4)CCC3)nn2c1OCCC2
InChIInChI=1S/C21H27N5O3S/c1-2-12-7-8-14-11-13-5-3-6-15(13)17(16(12)14)24-20(27)18-19(30(22,23)28)21-26(25-18)9-4-10-29-21/h11-12H,2-10H2,1H3,(H,24,27)(H3,22,23,28)/t12-/m1/s1
InChIKeyVKHCFONFGMQXSQ-GFCCVEGCSA-N
XLogP3.13
TPSA123.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]N=S(N)(=O)c1c(C(=O)Nc2c3c(cc4c2[C@H](CC)CC4)CCC3)nn2c1OCCC2.
What is the InChIKey of 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?
The InChIKey is VKHCFONFGMQXSQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-2-12-7-8-14-11-13-5-3-6-15(13)17(16(12)14)24-20(27)18-19(30(22,23)28)21-26(25-18)9-4-10-29-21/h11-12H,2-10H2,1H3,(H,24,27)(H3,22,23,28)/t12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 429.55 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168751077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).