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

C16H20N4O3S — CID 152750916

IUPAC(3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-5-carbonylamino)methyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
SMILESCC1C[C@H]2CN(C(=O)O)[C@H](CNC(=O)c3cnc4sccn34)[C@H]2C1
InChIInChI=1S/C16H20N4O3S/c1-9-4-10-8-20(16(22)23)12(11(10)5-9)6-17-14(21)13-7-18-15-19(13)2-3-24-15/h2-3,7,9-12H,4-6,8H2,1H3,(H,17,21)(H,22,23)/t9?,10-,11-,12+/m0/s1
InChIKeyXQTKDPRDQZYWDP-HSTDOPHLSA-N
MW348.43 g/mol
LogP2.15
Rot. Bonds3

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

(3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-5-carbonylamino)methyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid (PubChem CID 152750916) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is (3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-5-carbonylamino)methyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-5-carbonylamino)methyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
PubChem CID152750916
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name(3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-5-carbonylamino)methyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
SMILESCC1C[C@H]2CN(C(=O)O)[C@H](CNC(=O)c3cnc4sccn34)[C@H]2C1
InChIInChI=1S/C16H20N4O3S/c1-9-4-10-8-20(16(22)23)12(11(10)5-9)6-17-14(21)13-7-18-15-19(13)2-3-24-15/h2-3,7,9-12H,4-6,8H2,1H3,(H,17,21)(H,22,23)/t9?,10-,11-,12+/m0/s1
InChIKeyXQTKDPRDQZYWDP-HSTDOPHLSA-N
XLogP2.15
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-5-carbonylamino)methyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The IUPAC name of (3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-5-carbonylamino)methyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid (CID 152750916) is (3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-5-carbonylamino)methyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid.
What is the SMILES notation for (3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-5-carbonylamino)methyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The canonical SMILES for (3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-5-carbonylamino)methyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid is CC1C[C@H]2CN(C(=O)O)[C@H](CNC(=O)c3cnc4sccn34)[C@H]2C1.
What is the InChIKey of (3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-5-carbonylamino)methyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The InChIKey is XQTKDPRDQZYWDP-HSTDOPHLSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-9-4-10-8-20(16(22)23)12(11(10)5-9)6-17-14(21)13-7-18-15-19(13)2-3-24-15/h2-3,7,9-12H,4-6,8H2,1H3,(H,17,21)(H,22,23)/t9?,10-,11-,12+/m0/s1.
What are the key properties of (3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-5-carbonylamino)methyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
(3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-5-carbonylamino)methyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid has a molecular weight of 348.43 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-5-carbonylamino)methyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 152750916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).