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

C19H24N4O4S — CID 156508594

IUPACN-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-hydroxymethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide
SMILESO=S(=O)(NC(O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCCC2
InChIInChI=1S/C19H24N4O4S/c24-19(22-28(25,26)16-11-20-23-8-3-9-27-18(16)23)21-17-14-6-1-4-12(14)10-13-5-2-7-15(13)17/h10-11,19,21-22,24H,1-9H2
InChIKeySRTCLOPHFRIGRU-UHFFFAOYSA-N
MW404.49 g/mol
LogP1.31
Rot. Bonds5

About N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-hydroxymethyl]-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]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide (PubChem CID 156508594) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-hydroxymethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide.

Molecular Properties

Compound NameN-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-hydroxymethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide
PubChem CID156508594
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC NameN-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-hydroxymethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide
SMILESO=S(=O)(NC(O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCCC2
InChIInChI=1S/C19H24N4O4S/c24-19(22-28(25,26)16-11-20-23-8-3-9-27-18(16)23)21-17-14-6-1-4-12(14)10-13-5-2-7-15(13)17/h10-11,19,21-22,24H,1-9H2
InChIKeySRTCLOPHFRIGRU-UHFFFAOYSA-N
XLogP1.31
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

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
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
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-[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-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 135241463
1-[S-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[(1-methylazetidin-3-yl)methyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 160516232
1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(5-ethyl-5-methyl-2,3,6,7-tetrahydro-1H-s-indacen-4-yl)urea
CID 165370476
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
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)sulfonyl]urea
CID 167549536
3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonylamino)-3-(3-methoxyphenyl)propanoic acid
CID 138001430
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
CID 163486475
CID 163486475

Frequently Asked Questions

What is the IUPAC name of N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-hydroxymethyl]-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]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide (CID 156508594) is N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-hydroxymethyl]-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]-6,7-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]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide is O=S(=O)(NC(O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCCC2.
What is the InChIKey of N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-hydroxymethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide?
The InChIKey is SRTCLOPHFRIGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c24-19(22-28(25,26)16-11-20-23-8-3-9-27-18(16)23)21-17-14-6-1-4-12(14)10-13-5-2-7-15(13)17/h10-11,19,21-22,24H,1-9H2.
What are the key properties of N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-hydroxymethyl]-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]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide has a molecular weight of 404.49 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide is sourced from PubChem (CID 156508594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).