[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone

C18H20FN3OS — CID 67081765

IUPAC[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCC1=C(C=CC=C1F)C2=C(N=C(S2)C)C(=O)N3[C@@H](C[C@H]4[C@@H]3C4)CN
InChIInChI=1S/C18H20FN3OS/c1-9-13(4-3-5-14(9)19)17-16(21-10(2)24-17)18(23)22-12(8-20)6-11-7-15(11)22/h3-5,11-12,15H,6-8,20H2,1-2H3/t11-,12+,15+/m1/s1
InChIKeyHIAKRPYKLDUSSR-XUJVJEKNSA-N
MW345.40 g/mol
LogP3.00
Rot. Bonds3

About [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone

[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 67081765) has the molecular formula C18H20FN3OS and a molecular weight of 345.40 g/mol. Its IUPAC name is [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID67081765
Molecular FormulaC18H20FN3OS
Molecular Weight345.40 g/mol
Exact Mass345.13
IUPAC Name[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCC1=C(C=CC=C1F)C2=C(N=C(S2)C)C(=O)N3[C@@H](C[C@H]4[C@@H]3C4)CN
InChIInChI=1S/C18H20FN3OS/c1-9-13(4-3-5-14(9)19)17-16(21-10(2)24-17)18(23)22-12(8-20)6-11-7-15(11)22/h3-5,11-12,15H,6-8,20H2,1-2H3/t11-,12+,15+/m1/s1
InChIKeyHIAKRPYKLDUSSR-XUJVJEKNSA-N
XLogP3.00
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity507

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 67081765) is [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone is CC1=C(C=CC=C1F)C2=C(N=C(S2)C)C(=O)N3[C@@H](C[C@H]4[C@@H]3C4)CN.
What is the InChIKey of [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is HIAKRPYKLDUSSR-XUJVJEKNSA-N. The full InChI is InChI=1S/C18H20FN3OS/c1-9-13(4-3-5-14(9)19)17-16(21-10(2)24-17)18(23)22-12(8-20)6-11-7-15(11)22/h3-5,11-12,15H,6-8,20H2,1-2H3/t11-,12+,15+/m1/s1.
What are the key properties of [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 345.40 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 67081765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).