tert-butyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(3,6-dihydro-2H-thiopyran-2-yl)phenyl]piperidine-1-carboxylate

C32H45N5O4SSi — CID 123602301

IUPACtert-butyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(3,6-dihydro-2H-thiopyran-2-yl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)cn3COCC[Si](C)(C)C)c(C3CC=CCS3)c2)CC1
InChIInChI=1S/C32H45N5O4SSi/c1-32(2,3)41-31(39)36-14-12-23(13-15-36)24-10-11-27(26(19-24)28-9-7-8-17-42-28)35-30(38)29-34-25(20-33)21-37(29)22-40-16-18-43(4,5)6/h7-8,10-11,19,21,23,28H,9,12-18,22H2,1-6H3,(H,35,38)
InChIKeyUIHCLSVRIJSPPN-UHFFFAOYSA-N
MW623.90 g/mol
LogP7.17
Rot. Bonds9

About tert-butyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(3,6-dihydro-2H-thiopyran-2-yl)phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(3,6-dihydro-2H-thiopyran-2-yl)phenyl]piperidine-1-carboxylate (PubChem CID 123602301) has the molecular formula C32H45N5O4SSi and a molecular weight of 623.90 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(3,6-dihydro-2H-thiopyran-2-yl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(3,6-dihydro-2H-thiopyran-2-yl)phenyl]piperidine-1-carboxylate
PubChem CID123602301
Molecular FormulaC32H45N5O4SSi
Molecular Weight623.90 g/mol
Exact Mass623.30
IUPAC Nametert-butyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(3,6-dihydro-2H-thiopyran-2-yl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)cn3COCC[Si](C)(C)C)c(C3CC=CCS3)c2)CC1
InChIInChI=1S/C32H45N5O4SSi/c1-32(2,3)41-31(39)36-14-12-23(13-15-36)24-10-11-27(26(19-24)28-9-7-8-17-42-28)35-30(38)29-34-25(20-33)21-37(29)22-40-16-18-43(4,5)6/h7-8,10-11,19,21,23,28H,9,12-18,22H2,1-6H3,(H,35,38)
InChIKeyUIHCLSVRIJSPPN-UHFFFAOYSA-N
XLogP7.17
TPSA109.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.90
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate
CID 160559957
tert-butyl 2-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate
CID 162690456
tert-butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(cyclohexen-1-yl)-2-pyridinyl]piperidine-1-carboxylate
CID 160992227
tert-butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]piperidine-1-carboxylate
CID 148750864
tert-butyl 4-[4-[[4-cyano-5-(2-trimethylsilylethoxymethyl)-1H-imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate
CID 90858212
tert-butyl 3-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 172628444
4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde
CID 158666624
methyl 2-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate
CID 154390346
tert-butyl 4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate
CID 170747040
4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1-(2-methylsulfanylethoxymethyl)imidazole-2-carboxamide
CID 71199074
2-[2-[2-(cyclohexen-1-yl)-4-[1-(4-hydroxybutanoyl)piperidin-4-yl]phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile
CID 148905535
4-cyano-N-[2-(cyclohexen-1-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
CID 58754861

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(3,6-dihydro-2H-thiopyran-2-yl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(3,6-dihydro-2H-thiopyran-2-yl)phenyl]piperidine-1-carboxylate (CID 123602301) is tert-butyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(3,6-dihydro-2H-thiopyran-2-yl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(3,6-dihydro-2H-thiopyran-2-yl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(3,6-dihydro-2H-thiopyran-2-yl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)cn3COCC[Si](C)(C)C)c(C3CC=CCS3)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(3,6-dihydro-2H-thiopyran-2-yl)phenyl]piperidine-1-carboxylate?
The InChIKey is UIHCLSVRIJSPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O4SSi/c1-32(2,3)41-31(39)36-14-12-23(13-15-36)24-10-11-27(26(19-24)28-9-7-8-17-42-28)35-30(38)29-34-25(20-33)21-37(29)22-40-16-18-43(4,5)6/h7-8,10-11,19,21,23,28H,9,12-18,22H2,1-6H3,(H,35,38).
What are the key properties of tert-butyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(3,6-dihydro-2H-thiopyran-2-yl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(3,6-dihydro-2H-thiopyran-2-yl)phenyl]piperidine-1-carboxylate has a molecular weight of 623.90 g/mol, XLogP of 7.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(3,6-dihydro-2H-thiopyran-2-yl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 123602301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).