N-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide

C23H36ClN3O3SSi — CID 72539287

IUPACN-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide
SMILESCC(C)(C)[Si](C)(C)OCCCNc1ccc(NCC(O)CNC(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C23H36ClN3O3SSi/c1-23(2,3)32(4,5)30-14-6-13-25-17-7-9-18(10-8-17)26-15-19(28)16-27-22(29)20-11-12-21(24)31-20/h7-12,19,25-26,28H,6,13-16H2,1-5H3,(H,27,29)
InChIKeyOOHPYUNHUZILAB-UHFFFAOYSA-N
MW498.17 g/mol
LogP5.43
Rot. Bonds12

About N-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide

N-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide (PubChem CID 72539287) has the molecular formula C23H36ClN3O3SSi and a molecular weight of 498.17 g/mol. Its IUPAC name is N-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide
PubChem CID72539287
Molecular FormulaC23H36ClN3O3SSi
Molecular Weight498.17 g/mol
Exact Mass497.19
IUPAC NameN-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide
SMILESCC(C)(C)[Si](C)(C)OCCCNc1ccc(NCC(O)CNC(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C23H36ClN3O3SSi/c1-23(2,3)32(4,5)30-14-6-13-25-17-7-9-18(10-8-17)26-15-19(28)16-27-22(29)20-11-12-21(24)31-20/h7-12,19,25-26,28H,6,13-16H2,1-5H3,(H,27,29)
InChIKeyOOHPYUNHUZILAB-UHFFFAOYSA-N
XLogP5.43
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.17
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide (CID 72539287) is N-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide is CC(C)(C)[Si](C)(C)OCCCNc1ccc(NCC(O)CNC(=O)c2ccc(Cl)s2)cc1.
What is the InChIKey of N-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide?
The InChIKey is OOHPYUNHUZILAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36ClN3O3SSi/c1-23(2,3)32(4,5)30-14-6-13-25-17-7-9-18(10-8-17)26-15-19(28)16-27-22(29)20-11-12-21(24)31-20/h7-12,19,25-26,28H,6,13-16H2,1-5H3,(H,27,29).
What are the key properties of N-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide?
N-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 498.17 g/mol, XLogP of 5.43, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 72539287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).