tert-butyl (3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-5-carbonylamino)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C19H26N4O3S — CID 59411614

IUPACtert-butyl (3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-5-carbonylamino)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1CNC(=O)c1cnc2sccn12
InChIInChI=1S/C19H26N4O3S/c1-19(2,3)26-18(25)23-11-12-5-4-6-13(12)14(23)9-20-16(24)15-10-21-17-22(15)7-8-27-17/h7-8,10,12-14H,4-6,9,11H2,1-3H3,(H,20,24)/t12-,13-,14+/m0/s1
InChIKeyJJZSIORDFIWPSH-MELADBBJSA-N
MW390.51 g/mol
LogP3.16
Rot. Bonds3

About tert-butyl (3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-5-carbonylamino)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl (3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-5-carbonylamino)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 59411614) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is tert-butyl (3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-5-carbonylamino)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-5-carbonylamino)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID59411614
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Nametert-butyl (3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-5-carbonylamino)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1CNC(=O)c1cnc2sccn12
InChIInChI=1S/C19H26N4O3S/c1-19(2,3)26-18(25)23-11-12-5-4-6-13(12)14(23)9-20-16(24)15-10-21-17-22(15)7-8-27-17/h7-8,10,12-14H,4-6,9,11H2,1-3H3,(H,20,24)/t12-,13-,14+/m0/s1
InChIKeyJJZSIORDFIWPSH-MELADBBJSA-N
XLogP3.16
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-5-carbonylamino)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-5-carbonylamino)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-5-carbonylamino)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 59411614) is tert-butyl (3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-5-carbonylamino)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-5-carbonylamino)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-5-carbonylamino)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1CNC(=O)c1cnc2sccn12.
What is the InChIKey of tert-butyl (3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-5-carbonylamino)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is JJZSIORDFIWPSH-MELADBBJSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-19(2,3)26-18(25)23-11-12-5-4-6-13(12)14(23)9-20-16(24)15-10-21-17-22(15)7-8-27-17/h7-8,10,12-14H,4-6,9,11H2,1-3H3,(H,20,24)/t12-,13-,14+/m0/s1.
What are the key properties of tert-butyl (3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-5-carbonylamino)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-5-carbonylamino)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 390.51 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-5-carbonylamino)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 59411614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).