ethane;2-[4-methyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-1,3-thiazol-5-yl]ethyl nitrate

C21H31N3O4S — CID 143129458

IUPACethane;2-[4-methyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-1,3-thiazol-5-yl]ethyl nitrate
SMILESCC.Cc1nc(NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)sc1CCO[N+](=O)[O-]
InChIInChI=1S/C19H25N3O4S.C2H6/c1-12(2)11-15-5-7-16(8-6-15)13(3)18(23)21-19-20-14(4)17(27-19)9-10-26-22(24)25;1-2/h5-8,12-13H,9-11H2,1-4H3,(H,20,21,23);1-2H3/t13-;/m0./s1
InChIKeyIVSNTRVSKPJWNC-ZOWNYOTGSA-N
MW421.56 g/mol
LogP5.17
Rot. Bonds9

About ethane;2-[4-methyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-1,3-thiazol-5-yl]ethyl nitrate

ethane;2-[4-methyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-1,3-thiazol-5-yl]ethyl nitrate (PubChem CID 143129458) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is ethane;2-[4-methyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-1,3-thiazol-5-yl]ethyl nitrate.

Molecular Properties

Compound Nameethane;2-[4-methyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-1,3-thiazol-5-yl]ethyl nitrate
PubChem CID143129458
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Nameethane;2-[4-methyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-1,3-thiazol-5-yl]ethyl nitrate
SMILESCC.Cc1nc(NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)sc1CCO[N+](=O)[O-]
InChIInChI=1S/C19H25N3O4S.C2H6/c1-12(2)11-15-5-7-16(8-6-15)13(3)18(23)21-19-20-14(4)17(27-19)9-10-26-22(24)25;1-2/h5-8,12-13H,9-11H2,1-4H3,(H,20,21,23);1-2H3/t13-;/m0./s1
InChIKeyIVSNTRVSKPJWNC-ZOWNYOTGSA-N
XLogP5.17
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-methyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-1,3-thiazol-5-yl]ethyl nitrate?
The IUPAC name of ethane;2-[4-methyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-1,3-thiazol-5-yl]ethyl nitrate (CID 143129458) is ethane;2-[4-methyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-1,3-thiazol-5-yl]ethyl nitrate.
What is the SMILES notation for ethane;2-[4-methyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-1,3-thiazol-5-yl]ethyl nitrate?
The canonical SMILES for ethane;2-[4-methyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-1,3-thiazol-5-yl]ethyl nitrate is CC.Cc1nc(NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)sc1CCO[N+](=O)[O-].
What is the InChIKey of ethane;2-[4-methyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-1,3-thiazol-5-yl]ethyl nitrate?
The InChIKey is IVSNTRVSKPJWNC-ZOWNYOTGSA-N. The full InChI is InChI=1S/C19H25N3O4S.C2H6/c1-12(2)11-15-5-7-16(8-6-15)13(3)18(23)21-19-20-14(4)17(27-19)9-10-26-22(24)25;1-2/h5-8,12-13H,9-11H2,1-4H3,(H,20,21,23);1-2H3/t13-;/m0./s1.
What are the key properties of ethane;2-[4-methyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-1,3-thiazol-5-yl]ethyl nitrate?
ethane;2-[4-methyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-1,3-thiazol-5-yl]ethyl nitrate has a molecular weight of 421.56 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-methyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-1,3-thiazol-5-yl]ethyl nitrate is sourced from PubChem (CID 143129458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).