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

C22H34ClN3O3SSi — CID 68659043

IUPACN-[(2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide
SMILESCC(C)(C)[Si](C)(C)OCCNc1ccc(NC[C@H](O)CNC(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C22H34ClN3O3SSi/c1-22(2,3)31(4,5)29-13-12-24-16-6-8-17(9-7-16)25-14-18(27)15-26-21(28)19-10-11-20(23)30-19/h6-11,18,24-25,27H,12-15H2,1-5H3,(H,26,28)/t18-/m0/s1
InChIKeyXABKGUBLHCIKMI-SFHVURJKSA-N
MW484.14 g/mol
LogP5.04
Rot. Bonds11

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

N-[(2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide (PubChem CID 68659043) has the molecular formula C22H34ClN3O3SSi and a molecular weight of 484.14 g/mol. Its IUPAC name is N-[(2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide
PubChem CID68659043
Molecular FormulaC22H34ClN3O3SSi
Molecular Weight484.14 g/mol
Exact Mass483.18
IUPAC NameN-[(2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide
SMILESCC(C)(C)[Si](C)(C)OCCNc1ccc(NC[C@H](O)CNC(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C22H34ClN3O3SSi/c1-22(2,3)31(4,5)29-13-12-24-16-6-8-17(9-7-16)25-14-18(27)15-26-21(28)19-10-11-20(23)30-19/h6-11,18,24-25,27H,12-15H2,1-5H3,(H,26,28)/t18-/m0/s1
InChIKeyXABKGUBLHCIKMI-SFHVURJKSA-N
XLogP5.04
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.14
LogP ≤ 55.04
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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Related Compounds

N-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide
CID 72539287
5-chloro-N-[(2R)-2-hydroxy-3-[4-(2-hydroxyethylamino)anilino]propyl]thiophene-2-carboxamide
CID 90168959
N-[2-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]carbamoyl]phenyl]-5-chlorothiophene-2-carboxamide
CID 59140524
5-chloro-N-(3-chloro-2-hydroxypropyl)thiophene-2-carboxamide
CID 78109019
N-[(2S)-3-[4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-oxo-1-pyridinyl]-3-chloroanilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide
CID 68772092
5-chloro-N-(2-hydroxypentyl)thiophene-2-carboxamide
CID 115700935
5-chloro-N-[(2R)-2-hydroxy-3-[4-(2-oxoimidazolidin-1-yl)anilino]propyl]thiophene-2-carboxamide
CID 58834683
5-chloro-N-(3-hydroxy-4-methoxybutyl)thiophene-2-carboxamide
CID 103877510
5-chloro-N-[3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-2-hydroxypropyl]thiophene-2-carboxamide
CID 21070710
N-[3-[3-amino-4-(3-oxomorpholin-4-yl)anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide
CID 21070772
N-[3-(benzylamino)-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide
CID 21070790
5-chloro-N-[3-hydroxy-4-[4-(3-oxomorpholin-4-yl)anilino]butyl]thiophene-2-carboxamide
CID 123589878

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-[(2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide (CID 68659043) is N-[(2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide is CC(C)(C)[Si](C)(C)OCCNc1ccc(NC[C@H](O)CNC(=O)c2ccc(Cl)s2)cc1.
What is the InChIKey of N-[(2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide?
The InChIKey is XABKGUBLHCIKMI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H34ClN3O3SSi/c1-22(2,3)31(4,5)29-13-12-24-16-6-8-17(9-7-16)25-14-18(27)15-26-21(28)19-10-11-20(23)30-19/h6-11,18,24-25,27H,12-15H2,1-5H3,(H,26,28)/t18-/m0/s1.
What are the key properties of N-[(2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide?
N-[(2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 484.14 g/mol, XLogP of 5.04, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 68659043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).