[(3S,3aS,6aR)-3-(aminomethyl)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone

C20H23F2N3OS — CID 59411607

IUPAC[(3S,3aS,6aR)-3-(aminomethyl)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3CC(F)(F)C[C@@H]3[C@H]2CN)c1
InChIInChI=1S/C20H23F2N3OS/c1-11-4-3-5-13(6-11)18-17(24-12(2)27-18)19(26)25-10-14-7-20(21,22)8-15(14)16(25)9-23/h3-6,14-16H,7-10,23H2,1-2H3/t14-,15-,16+/m0/s1
InChIKeyVYOYRSCQWMJCHA-HRCADAONSA-N
MW391.49 g/mol
LogP3.87
Rot. Bonds3

About [(3S,3aS,6aR)-3-(aminomethyl)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone

[(3S,3aS,6aR)-3-(aminomethyl)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 59411607) has the molecular formula C20H23F2N3OS and a molecular weight of 391.49 g/mol. Its IUPAC name is [(3S,3aS,6aR)-3-(aminomethyl)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S,3aS,6aR)-3-(aminomethyl)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
PubChem CID59411607
Molecular FormulaC20H23F2N3OS
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name[(3S,3aS,6aR)-3-(aminomethyl)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3CC(F)(F)C[C@@H]3[C@H]2CN)c1
InChIInChI=1S/C20H23F2N3OS/c1-11-4-3-5-13(6-11)18-17(24-12(2)27-18)19(26)25-10-14-7-20(21,22)8-15(14)16(25)9-23/h3-6,14-16H,7-10,23H2,1-2H3/t14-,15-,16+/m0/s1
InChIKeyVYOYRSCQWMJCHA-HRCADAONSA-N
XLogP3.87
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S,3aS,6aR)-3-(aminomethyl)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6aR)-3-(aminomethyl)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(3S,3aS,6aR)-3-(aminomethyl)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone (CID 59411607) is [(3S,3aS,6aR)-3-(aminomethyl)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(3S,3aS,6aR)-3-(aminomethyl)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(3S,3aS,6aR)-3-(aminomethyl)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone is Cc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3CC(F)(F)C[C@@H]3[C@H]2CN)c1.
What is the InChIKey of [(3S,3aS,6aR)-3-(aminomethyl)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is VYOYRSCQWMJCHA-HRCADAONSA-N. The full InChI is InChI=1S/C20H23F2N3OS/c1-11-4-3-5-13(6-11)18-17(24-12(2)27-18)19(26)25-10-14-7-20(21,22)8-15(14)16(25)9-23/h3-6,14-16H,7-10,23H2,1-2H3/t14-,15-,16+/m0/s1.
What are the key properties of [(3S,3aS,6aR)-3-(aminomethyl)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
[(3S,3aS,6aR)-3-(aminomethyl)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 391.49 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,6aR)-3-(aminomethyl)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 59411607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).