N-[6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-ylmethyl)-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine;dihydrochloride

C22H25Cl2FN4S — CID 90097120

IUPACN-[6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-ylmethyl)-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine;dihydrochloride
SMILESCl.Cl.Fc1ccc(-c2cnc(Nc3cccc(CC4CCC5CNCC54)n3)s2)cc1
InChIInChI=1S/C22H23FN4S.2ClH/c23-17-8-6-14(7-9-17)20-13-25-22(28-20)27-21-3-1-2-18(26-21)10-15-4-5-16-11-24-12-19(15)16;;/h1-3,6-9,13,15-16,19,24H,4-5,10-12H2,(H,25,26,27);2*1H
InChIKeyXJMSZSGMXBCSET-UHFFFAOYSA-N
MW467.44 g/mol
LogP5.72
Rot. Bonds5

About N-[6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-ylmethyl)-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine;dihydrochloride

N-[6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-ylmethyl)-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine;dihydrochloride (PubChem CID 90097120) has the molecular formula C22H25Cl2FN4S and a molecular weight of 467.44 g/mol. Its IUPAC name is N-[6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-ylmethyl)-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine;dihydrochloride.

Molecular Properties

Compound NameN-[6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-ylmethyl)-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine;dihydrochloride
PubChem CID90097120
Molecular FormulaC22H25Cl2FN4S
Molecular Weight467.44 g/mol
Exact Mass466.12
IUPAC NameN-[6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-ylmethyl)-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine;dihydrochloride
SMILESCl.Cl.Fc1ccc(-c2cnc(Nc3cccc(CC4CCC5CNCC54)n3)s2)cc1
InChIInChI=1S/C22H23FN4S.2ClH/c23-17-8-6-14(7-9-17)20-13-25-22(28-20)27-21-3-1-2-18(26-21)10-15-4-5-16-11-24-12-19(15)16;;/h1-3,6-9,13,15-16,19,24H,4-5,10-12H2,(H,25,26,27);2*1H
InChIKeyXJMSZSGMXBCSET-UHFFFAOYSA-N
XLogP5.72
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.44
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-ylmethyl)-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-ylmethyl)-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine;dihydrochloride?
The IUPAC name of N-[6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-ylmethyl)-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine;dihydrochloride (CID 90097120) is N-[6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-ylmethyl)-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine;dihydrochloride.
What is the SMILES notation for N-[6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-ylmethyl)-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine;dihydrochloride?
The canonical SMILES for N-[6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-ylmethyl)-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine;dihydrochloride is Cl.Cl.Fc1ccc(-c2cnc(Nc3cccc(CC4CCC5CNCC54)n3)s2)cc1.
What is the InChIKey of N-[6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-ylmethyl)-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine;dihydrochloride?
The InChIKey is XJMSZSGMXBCSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4S.2ClH/c23-17-8-6-14(7-9-17)20-13-25-22(28-20)27-21-3-1-2-18(26-21)10-15-4-5-16-11-24-12-19(15)16;;/h1-3,6-9,13,15-16,19,24H,4-5,10-12H2,(H,25,26,27);2*1H.
What are the key properties of N-[6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-ylmethyl)-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine;dihydrochloride?
N-[6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-ylmethyl)-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine;dihydrochloride has a molecular weight of 467.44 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-ylmethyl)-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine;dihydrochloride is sourced from PubChem (CID 90097120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).