(2S,3S)-1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]acetyl]-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methylpiperidine-3-carboxamide

C27H40ClN3O4SSi — CID 177213878

IUPAC(2S,3S)-1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]acetyl]-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methylpiperidine-3-carboxamide
SMILESC[C@H]1[C@@H](C(=O)NCc2nc(-c3ccc(Cl)cc3)cs2)CCCN1C(=O)COCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H40ClN3O4SSi/c1-19-22(26(33)29-16-24-30-23(18-36-24)20-9-11-21(28)12-10-20)8-7-13-31(19)25(32)17-34-14-15-35-37(5,6)27(2,3)4/h9-12,18-19,22H,7-8,13-17H2,1-6H3,(H,29,33)/t19-,22-/m0/s1
InChIKeyKMIXPONMTJVIAH-UGKGYDQZSA-N
MW566.24 g/mol
LogP5.75
Rot. Bonds10

About (2S,3S)-1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]acetyl]-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methylpiperidine-3-carboxamide

(2S,3S)-1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]acetyl]-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methylpiperidine-3-carboxamide (PubChem CID 177213878) has the molecular formula C27H40ClN3O4SSi and a molecular weight of 566.24 g/mol. Its IUPAC name is (2S,3S)-1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]acetyl]-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]acetyl]-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methylpiperidine-3-carboxamide
PubChem CID177213878
Molecular FormulaC27H40ClN3O4SSi
Molecular Weight566.24 g/mol
Exact Mass565.22
IUPAC Name(2S,3S)-1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]acetyl]-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methylpiperidine-3-carboxamide
SMILESC[C@H]1[C@@H](C(=O)NCc2nc(-c3ccc(Cl)cc3)cs2)CCCN1C(=O)COCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H40ClN3O4SSi/c1-19-22(26(33)29-16-24-30-23(18-36-24)20-9-11-21(28)12-10-20)8-7-13-31(19)25(32)17-34-14-15-35-37(5,6)27(2,3)4/h9-12,18-19,22H,7-8,13-17H2,1-6H3,(H,29,33)/t19-,22-/m0/s1
InChIKeyKMIXPONMTJVIAH-UGKGYDQZSA-N
XLogP5.75
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.24
LogP ≤ 55.75
H-Bond Donors ≤ 51
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 (2S,3S)-1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]acetyl]-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methylpiperidine-3-carboxamide?
The IUPAC name of (2S,3S)-1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]acetyl]-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methylpiperidine-3-carboxamide (CID 177213878) is (2S,3S)-1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]acetyl]-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methylpiperidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]acetyl]-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methylpiperidine-3-carboxamide?
The canonical SMILES for (2S,3S)-1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]acetyl]-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methylpiperidine-3-carboxamide is C[C@H]1[C@@H](C(=O)NCc2nc(-c3ccc(Cl)cc3)cs2)CCCN1C(=O)COCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,3S)-1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]acetyl]-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methylpiperidine-3-carboxamide?
The InChIKey is KMIXPONMTJVIAH-UGKGYDQZSA-N. The full InChI is InChI=1S/C27H40ClN3O4SSi/c1-19-22(26(33)29-16-24-30-23(18-36-24)20-9-11-21(28)12-10-20)8-7-13-31(19)25(32)17-34-14-15-35-37(5,6)27(2,3)4/h9-12,18-19,22H,7-8,13-17H2,1-6H3,(H,29,33)/t19-,22-/m0/s1.
What are the key properties of (2S,3S)-1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]acetyl]-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methylpiperidine-3-carboxamide?
(2S,3S)-1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]acetyl]-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methylpiperidine-3-carboxamide has a molecular weight of 566.24 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]acetyl]-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methylpiperidine-3-carboxamide is sourced from PubChem (CID 177213878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).