N-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-amine

C18H22FN5S — CID 97435966

IUPACN-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-amine
SMILESCc1nn(C)c2nc(N[C@H]3CCCN(Cc4ccccc4F)C3)sc12
InChIInChI=1S/C18H22FN5S/c1-12-16-17(23(2)22-12)21-18(25-16)20-14-7-5-9-24(11-14)10-13-6-3-4-8-15(13)19/h3-4,6,8,14H,5,7,9-11H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyYRVLQMOOFZLCCJ-AWEZNQCLSA-N
MW359.47 g/mol
LogP3.55
Rot. Bonds4

About N-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-amine

N-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-amine (PubChem CID 97435966) has the molecular formula C18H22FN5S and a molecular weight of 359.47 g/mol. Its IUPAC name is N-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-amine.

Molecular Properties

Compound NameN-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-amine
PubChem CID97435966
Molecular FormulaC18H22FN5S
Molecular Weight359.47 g/mol
Exact Mass359.16
IUPAC NameN-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-amine
SMILESCc1nn(C)c2nc(N[C@H]3CCCN(Cc4ccccc4F)C3)sc12
InChIInChI=1S/C18H22FN5S/c1-12-16-17(23(2)22-12)21-18(25-16)20-14-7-5-9-24(11-14)10-13-6-3-4-8-15(13)19/h3-4,6,8,14H,5,7,9-11H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyYRVLQMOOFZLCCJ-AWEZNQCLSA-N
XLogP3.55
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-amine?
The IUPAC name of N-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-amine (CID 97435966) is N-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-amine.
What is the SMILES notation for N-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-amine?
The canonical SMILES for N-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-amine is Cc1nn(C)c2nc(N[C@H]3CCCN(Cc4ccccc4F)C3)sc12.
What is the InChIKey of N-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-amine?
The InChIKey is YRVLQMOOFZLCCJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22FN5S/c1-12-16-17(23(2)22-12)21-18(25-16)20-14-7-5-9-24(11-14)10-13-6-3-4-8-15(13)19/h3-4,6,8,14H,5,7,9-11H2,1-2H3,(H,20,21)/t14-/m0/s1.
What are the key properties of N-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-amine?
N-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-amine has a molecular weight of 359.47 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-amine is sourced from PubChem (CID 97435966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).