N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-hydroxymethyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide

C20H27N5O4S — CID 167303717

About N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-hydroxymethyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide

N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-hydroxymethyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide (PubChem CID 167303717) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-hydroxymethyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide.

Molecular Properties

• Compound Name: N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-hydroxymethyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide
• PubChem CID: 167303717
• Molecular Formula: C20H27N5O4S
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.18
• IUPAC Name: N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-hydroxymethyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide
• SMILES: CNC1COc2c(S(=O)(=O)NC(O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1
• InChI: InChI=1S/C20H27N5O4S/c1-21-14-10-25-19(29-11-14)17(9-22-25)30(27,28)24-20(26)23-18-15-6-2-4-12(15)8-13-5-3-7-16(13)18/h8-9,14,20-21,23-24,26H,2-7,10-11H2,1H3
• InChIKey: MZAMZJYQPDECNP-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 117.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-hydroxymethyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide?

The IUPAC name of N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-hydroxymethyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide (CID 167303717) is N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-hydroxymethyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide.

What is the SMILES notation for N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-hydroxymethyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide?

The canonical SMILES for N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-hydroxymethyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide is CNC1COc2c(S(=O)(=O)NC(O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1.

What is the InChIKey of N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-hydroxymethyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide?

The InChIKey is MZAMZJYQPDECNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-21-14-10-25-19(29-11-14)17(9-22-25)30(27,28)24-20(26)23-18-15-6-2-4-12(15)8-13-5-3-7-16(13)18/h8-9,14,20-21,23-24,26H,2-7,10-11H2,1H3.

What are the key properties of N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-hydroxymethyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide?

N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-hydroxymethyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide has a molecular weight of 433.53 g/mol, XLogP of 0.51, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-hydroxymethyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide is sourced from PubChem (CID 167303717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).