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

C18H25N5O4S2 — CID 146435218

IUPACtert-butyl (3S)-3-[[2-methyl-6-(1,3-thiazol-4-ylsulfamoyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCc1nc(S(=O)(=O)Nc2cscn2)ccc1N[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H25N5O4S2/c1-12-14(21-13-7-8-23(9-13)17(24)27-18(2,3)4)5-6-16(20-12)29(25,26)22-15-10-28-11-19-15/h5-6,10-11,13,21-22H,7-9H2,1-4H3/t13-/m0/s1
InChIKeyBXIFGNHVYLBWCJ-ZDUSSCGKSA-N
MW439.56 g/mol
LogP3.07
Rot. Bonds5

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

tert-butyl (3S)-3-[[2-methyl-6-(1,3-thiazol-4-ylsulfamoyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate (PubChem CID 146435218) has the molecular formula C18H25N5O4S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-methyl-6-(1,3-thiazol-4-ylsulfamoyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[2-methyl-6-(1,3-thiazol-4-ylsulfamoyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate
PubChem CID146435218
Molecular FormulaC18H25N5O4S2
Molecular Weight439.56 g/mol
Exact Mass439.13
IUPAC Nametert-butyl (3S)-3-[[2-methyl-6-(1,3-thiazol-4-ylsulfamoyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCc1nc(S(=O)(=O)Nc2cscn2)ccc1N[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H25N5O4S2/c1-12-14(21-13-7-8-23(9-13)17(24)27-18(2,3)4)5-6-16(20-12)29(25,26)22-15-10-28-11-19-15/h5-6,10-11,13,21-22H,7-9H2,1-4H3/t13-/m0/s1
InChIKeyBXIFGNHVYLBWCJ-ZDUSSCGKSA-N
XLogP3.07
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3S)-3-[[2-methyl-6-(1,3-thiazol-4-ylsulfamoyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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tert-butyl (3S)-3-[[4-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate
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CID 71301820
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tert-butyl (3R)-3-[(4-bromothiophen-3-yl)sulfonylamino]pyrrolidine-1-carboxylate
CID 70256800
tert-butyl (3S)-3-(2-nitroanilino)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-ylsulfamoyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[2-methyl-6-(1,3-thiazol-4-ylsulfamoyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate (CID 146435218) is tert-butyl (3S)-3-[[2-methyl-6-(1,3-thiazol-4-ylsulfamoyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[2-methyl-6-(1,3-thiazol-4-ylsulfamoyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[2-methyl-6-(1,3-thiazol-4-ylsulfamoyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate is Cc1nc(S(=O)(=O)Nc2cscn2)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-ylsulfamoyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is BXIFGNHVYLBWCJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25N5O4S2/c1-12-14(21-13-7-8-23(9-13)17(24)27-18(2,3)4)5-6-16(20-12)29(25,26)22-15-10-28-11-19-15/h5-6,10-11,13,21-22H,7-9H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[2-methyl-6-(1,3-thiazol-4-ylsulfamoyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[2-methyl-6-(1,3-thiazol-4-ylsulfamoyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[2-methyl-6-(1,3-thiazol-4-ylsulfamoyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146435218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).