tert-butyl (3S)-3-[[2-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate

C24H39N5O5S2Si — CID 150510948

IUPACtert-butyl (3S)-3-[[2-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCc1nc(S(=O)(=O)N(COCC[Si](C)(C)C)c2cscn2)ccc1N[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H39N5O5S2Si/c1-18-20(27-19-10-11-28(14-19)23(30)34-24(2,3)4)8-9-22(26-18)36(31,32)29(21-15-35-16-25-21)17-33-12-13-37(5,6)7/h8-9,15-16,19,27H,10-14,17H2,1-7H3/t19-/m0/s1
InChIKeyHZVCRDULEXSKIP-IBGZPJMESA-N
MW569.83 g/mol
LogP4.78
Rot. Bonds10

About tert-butyl (3S)-3-[[2-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[2-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate (PubChem CID 150510948) has the molecular formula C24H39N5O5S2Si and a molecular weight of 569.83 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[2-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate
PubChem CID150510948
Molecular FormulaC24H39N5O5S2Si
Molecular Weight569.83 g/mol
Exact Mass569.22
IUPAC Nametert-butyl (3S)-3-[[2-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCc1nc(S(=O)(=O)N(COCC[Si](C)(C)C)c2cscn2)ccc1N[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H39N5O5S2Si/c1-18-20(27-19-10-11-28(14-19)23(30)34-24(2,3)4)8-9-22(26-18)36(31,32)29(21-15-35-16-25-21)17-33-12-13-37(5,6)7/h8-9,15-16,19,27H,10-14,17H2,1-7H3/t19-/m0/s1
InChIKeyHZVCRDULEXSKIP-IBGZPJMESA-N
XLogP4.78
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.83
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-[[4-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 151504519
tert-butyl (3S)-3-[[2-methyl-6-(1,3-thiazol-4-ylsulfamoyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 146435218
tert-butyl 4-[methyl-[6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-4-(trifluoromethyl)-3-pyridinyl]amino]piperidine-1-carboxylate
CID 151618643
(3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]pyrrolidine-1-carboxylic acid
CID 174945035
tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]amino]piperidine-1-carboxylate
CID 175182585
tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58487753
tert-butyl 4-[(4-methylthiophen-3-yl)amino]piperidine-1-carboxylate
CID 167931452
tert-butyl 3-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 175553378
tert-butyl (3S)-3-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 146435377
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[2-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate (CID 150510948) is tert-butyl (3S)-3-[[2-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[2-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[2-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate is Cc1nc(S(=O)(=O)N(COCC[Si](C)(C)C)c2cscn2)ccc1N[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[[2-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is HZVCRDULEXSKIP-IBGZPJMESA-N. The full InChI is InChI=1S/C24H39N5O5S2Si/c1-18-20(27-19-10-11-28(14-19)23(30)34-24(2,3)4)8-9-22(26-18)36(31,32)29(21-15-35-16-25-21)17-33-12-13-37(5,6)7/h8-9,15-16,19,27H,10-14,17H2,1-7H3/t19-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[2-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[2-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 569.83 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[2-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 150510948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).