tert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(thian-4-yl)imidazole-1-carboxylate

C20H33N3O4S — CID 139574465

IUPACtert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(thian-4-yl)imidazole-1-carboxylate
SMILESCN(Cc1cnc(C2CCSCC2)n1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H33N3O4S/c1-19(2,3)26-17(24)22(7)13-15-12-21-16(14-8-10-28-11-9-14)23(15)18(25)27-20(4,5)6/h12,14H,8-11,13H2,1-7H3
InChIKeyLZQPBXKZWDPNJS-UHFFFAOYSA-N
MW411.57 g/mol
LogP4.64
Rot. Bonds3

About tert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(thian-4-yl)imidazole-1-carboxylate

tert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(thian-4-yl)imidazole-1-carboxylate (PubChem CID 139574465) has the molecular formula C20H33N3O4S and a molecular weight of 411.57 g/mol. Its IUPAC name is tert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(thian-4-yl)imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(thian-4-yl)imidazole-1-carboxylate
PubChem CID139574465
Molecular FormulaC20H33N3O4S
Molecular Weight411.57 g/mol
Exact Mass411.22
IUPAC Nametert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(thian-4-yl)imidazole-1-carboxylate
SMILESCN(Cc1cnc(C2CCSCC2)n1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H33N3O4S/c1-19(2,3)26-17(24)22(7)13-15-12-21-16(14-8-10-28-11-9-14)23(15)18(25)27-20(4,5)6/h12,14H,8-11,13H2,1-7H3
InChIKeyLZQPBXKZWDPNJS-UHFFFAOYSA-N
XLogP4.64
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(thian-4-yl)imidazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(thian-4-yl)imidazole-1-carboxylate (CID 139574465) is tert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(thian-4-yl)imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(thian-4-yl)imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(thian-4-yl)imidazole-1-carboxylate is CN(Cc1cnc(C2CCSCC2)n1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(thian-4-yl)imidazole-1-carboxylate?
The InChIKey is LZQPBXKZWDPNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4S/c1-19(2,3)26-17(24)22(7)13-15-12-21-16(14-8-10-28-11-9-14)23(15)18(25)27-20(4,5)6/h12,14H,8-11,13H2,1-7H3.
What are the key properties of tert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(thian-4-yl)imidazole-1-carboxylate?
tert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(thian-4-yl)imidazole-1-carboxylate has a molecular weight of 411.57 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(thian-4-yl)imidazole-1-carboxylate is sourced from PubChem (CID 139574465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).