tert-butyl N-methyl-N-[(7S)-6-methyl-3-sulfamoyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-7-yl]carbamate

C14H24N4O5S — CID 146611131

IUPACtert-butyl N-methyl-N-[(7S)-6-methyl-3-sulfamoyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-7-yl]carbamate
SMILESCC1COc2c(S(N)(=O)=O)cnn2C[C@H]1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24N4O5S/c1-9-8-22-12-11(24(15,20)21)6-16-18(12)7-10(9)17(5)13(19)23-14(2,3)4/h6,9-10H,7-8H2,1-5H3,(H2,15,20,21)/t9?,10-/m1/s1
InChIKeyRDCUODBRFBDRSA-QVDQXJPCSA-N
MW360.44 g/mol
LogP0.79
Rot. Bonds2

About tert-butyl N-methyl-N-[(7S)-6-methyl-3-sulfamoyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-7-yl]carbamate

tert-butyl N-methyl-N-[(7S)-6-methyl-3-sulfamoyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-7-yl]carbamate (PubChem CID 146611131) has the molecular formula C14H24N4O5S and a molecular weight of 360.44 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(7S)-6-methyl-3-sulfamoyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(7S)-6-methyl-3-sulfamoyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-7-yl]carbamate
PubChem CID146611131
Molecular FormulaC14H24N4O5S
Molecular Weight360.44 g/mol
Exact Mass360.15
IUPAC Nametert-butyl N-methyl-N-[(7S)-6-methyl-3-sulfamoyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-7-yl]carbamate
SMILESCC1COc2c(S(N)(=O)=O)cnn2C[C@H]1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24N4O5S/c1-9-8-22-12-11(24(15,20)21)6-16-18(12)7-10(9)17(5)13(19)23-14(2,3)4/h6,9-10H,7-8H2,1-5H3,(H2,15,20,21)/t9?,10-/m1/s1
InChIKeyRDCUODBRFBDRSA-QVDQXJPCSA-N
XLogP0.79
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(6R)-6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide
CID 146225641
butyl N-methyl-N-[(3-sulfamoyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl)methyl]carbamate
CID 135241161
tert-butyl N-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-methylcarbamate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
CID 167656982
tert-butyl N-[(6S)-3-[[(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)carbamoyl-tritylamino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-methylcarbamate
CID 168750968
[(6R)-3-chlorosulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl carbamate
CID 146570626
1-[amino-[6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea
CID 146617772
benzyl (3R,4R)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 164791293
tert-butyl 3-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 67309978
tert-butyl (3R,4R)-3-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 124567000
(6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate
CID 166904817
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
1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-propan-2-ylurea
CID 146312299

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(7S)-6-methyl-3-sulfamoyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-7-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(7S)-6-methyl-3-sulfamoyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-7-yl]carbamate (CID 146611131) is tert-butyl N-methyl-N-[(7S)-6-methyl-3-sulfamoyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(7S)-6-methyl-3-sulfamoyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-7-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(7S)-6-methyl-3-sulfamoyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-7-yl]carbamate is CC1COc2c(S(N)(=O)=O)cnn2C[C@H]1N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[(7S)-6-methyl-3-sulfamoyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-7-yl]carbamate?
The InChIKey is RDCUODBRFBDRSA-QVDQXJPCSA-N. The full InChI is InChI=1S/C14H24N4O5S/c1-9-8-22-12-11(24(15,20)21)6-16-18(12)7-10(9)17(5)13(19)23-14(2,3)4/h6,9-10H,7-8H2,1-5H3,(H2,15,20,21)/t9?,10-/m1/s1.
What are the key properties of tert-butyl N-methyl-N-[(7S)-6-methyl-3-sulfamoyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-7-yl]carbamate?
tert-butyl N-methyl-N-[(7S)-6-methyl-3-sulfamoyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-7-yl]carbamate has a molecular weight of 360.44 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(7S)-6-methyl-3-sulfamoyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-7-yl]carbamate is sourced from PubChem (CID 146611131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).