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

C16H20N4O3S — CID 152750915

IUPAC(3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-6-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)c3cn4ccsc4n3)[C@H]2C1
InChIInChI=1S/C16H20N4O3S/c1-9-4-10-7-20(16(22)23)13(11(10)5-9)6-17-14(21)12-8-19-2-3-24-15(19)18-12/h2-3,8-11,13H,4-7H2,1H3,(H,17,21)(H,22,23)/t9?,10-,11-,13+/m0/s1
InChIKeyQVMKDEVZYUENBV-SFRIWDOYSA-N
MW348.43 g/mol
LogP2.15
Rot. Bonds3

About (3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-6-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-6-carbonylamino)methyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid (PubChem CID 152750915) 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-6-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-6-carbonylamino)methyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
PubChem CID152750915
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name(3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-6-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)c3cn4ccsc4n3)[C@H]2C1
InChIInChI=1S/C16H20N4O3S/c1-9-4-10-7-20(16(22)23)13(11(10)5-9)6-17-14(21)12-8-19-2-3-24-15(19)18-12/h2-3,8-11,13H,4-7H2,1H3,(H,17,21)(H,22,23)/t9?,10-,11-,13+/m0/s1
InChIKeyQVMKDEVZYUENBV-SFRIWDOYSA-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-6-carbonylamino)methyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid with MolForge

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Related Compounds

CID 132219816
CID 132219816
CID 42290018
CID 42290018
CID 42594219
CID 42594219
CID 45251000
CID 45251000
CID 50948496
CID 50948496
CID 57489326
CID 57489326
CID 59153378
CID 59153378
CID 59153409
CID 59153409
CID 59411605
CID 59411605
CID 59411608
CID 59411608
CID 59411612
CID 59411612
CID 59411614
CID 59411614

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-6-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-6-carbonylamino)methyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid (CID 152750915) is (3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-6-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-6-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-6-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)c3cn4ccsc4n3)[C@H]2C1.
What is the InChIKey of (3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)methyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The InChIKey is QVMKDEVZYUENBV-SFRIWDOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-9-4-10-7-20(16(22)23)13(11(10)5-9)6-17-14(21)12-8-19-2-3-24-15(19)18-12/h2-3,8-11,13H,4-7H2,1H3,(H,17,21)(H,22,23)/t9?,10-,11-,13+/m0/s1.
What are the key properties of (3S,3aS,6aR)-3-[(imidazo[2,1-b][1,3]thiazole-6-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-6-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-6-carbonylamino)methyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 152750915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).