N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]formamide;2,4-dimethyl-1,3-oxazole

C20H28N4O5S — CID 144807091

IUPACN-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]formamide;2,4-dimethyl-1,3-oxazole
SMILESCc1coc(C)n1.[H]/N=C(\N)C(C)(C)S(=O)(=O)CC1CCOc2ccc(NC=O)cc21
InChIInChI=1S/C15H21N3O4S.C5H7NO/c1-15(2,14(16)17)23(20,21)8-10-5-6-22-13-4-3-11(18-9-19)7-12(10)13;1-4-3-7-5(2)6-4/h3-4,7,9-10H,5-6,8H2,1-2H3,(H3,16,17)(H,18,19);3H,1-2H3
InChIKeyOYEGRGAVFYUDSZ-UHFFFAOYSA-N
MW436.53 g/mol
LogP2.54
Rot. Bonds6

About N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]formamide;2,4-dimethyl-1,3-oxazole

N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]formamide;2,4-dimethyl-1,3-oxazole (PubChem CID 144807091) has the molecular formula C20H28N4O5S and a molecular weight of 436.53 g/mol. Its IUPAC name is N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]formamide;2,4-dimethyl-1,3-oxazole.

Molecular Properties

Compound NameN-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]formamide;2,4-dimethyl-1,3-oxazole
PubChem CID144807091
Molecular FormulaC20H28N4O5S
Molecular Weight436.53 g/mol
Exact Mass436.18
IUPAC NameN-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]formamide;2,4-dimethyl-1,3-oxazole
SMILESCc1coc(C)n1.[H]/N=C(\N)C(C)(C)S(=O)(=O)CC1CCOc2ccc(NC=O)cc21
InChIInChI=1S/C15H21N3O4S.C5H7NO/c1-15(2,14(16)17)23(20,21)8-10-5-6-22-13-4-3-11(18-9-19)7-12(10)13;1-4-3-7-5(2)6-4/h3-4,7,9-10H,5-6,8H2,1-2H3,(H3,16,17)(H,18,19);3H,1-2H3
InChIKeyOYEGRGAVFYUDSZ-UHFFFAOYSA-N
XLogP2.54
TPSA148.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-(trifluoromethyl)pyrazine-2-carboxamide
CID 144807039
N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-prop-1-ynoxypyridine-2-carboxamide
CID 144807054
N-[8-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-methoxypyridine-2-carboxamide
CID 144807097
N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-1H-isochromen-6-yl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 134426736
2-[6-(dimethylamino)-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 70287298
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methyl-1,3-oxazol-4-yl)propanamide
CID 110679338
tert-butyl 2-[[1-cyano-2-[6-(ethylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate
CID 91500641
4-ethyl-3,4-dihydro-2H-chromene-6-carbonitrile
CID 67574974
tert-butyl 2-[[1-cyano-2-[6-(propylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate
CID 91284604
ethyl 2-(6-methoxy-3,4-dihydro-2H-chromen-4-yl)acetate
CID 14330292
N-[(2R)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide
CID 100694432
4-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-6-ol
CID 105460519

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]formamide;2,4-dimethyl-1,3-oxazole?
The IUPAC name of N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]formamide;2,4-dimethyl-1,3-oxazole (CID 144807091) is N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]formamide;2,4-dimethyl-1,3-oxazole.
What is the SMILES notation for N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]formamide;2,4-dimethyl-1,3-oxazole?
The canonical SMILES for N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]formamide;2,4-dimethyl-1,3-oxazole is Cc1coc(C)n1.[H]/N=C(\N)C(C)(C)S(=O)(=O)CC1CCOc2ccc(NC=O)cc21.
What is the InChIKey of N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]formamide;2,4-dimethyl-1,3-oxazole?
The InChIKey is OYEGRGAVFYUDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S.C5H7NO/c1-15(2,14(16)17)23(20,21)8-10-5-6-22-13-4-3-11(18-9-19)7-12(10)13;1-4-3-7-5(2)6-4/h3-4,7,9-10H,5-6,8H2,1-2H3,(H3,16,17)(H,18,19);3H,1-2H3.
What are the key properties of N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]formamide;2,4-dimethyl-1,3-oxazole?
N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]formamide;2,4-dimethyl-1,3-oxazole has a molecular weight of 436.53 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]formamide;2,4-dimethyl-1,3-oxazole is sourced from PubChem (CID 144807091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).