N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3S)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazol-2-amine

C18H20ClFN6O2S2 — CID 51388422

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3S)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazol-2-amine
SMILESCS(=O)(=O)N1CCC[C@H](c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)C1
InChIInChI=1S/C18H20ClFN6O2S2/c1-30(27,28)26-8-3-4-12(10-26)17-22-23-18(29-17)21-16-7-9-25(24-16)11-13-14(19)5-2-6-15(13)20/h2,5-7,9,12H,3-4,8,10-11H2,1H3,(H,21,23,24)/t12-/m0/s1
InChIKeyNERWDGALGWRNBQ-LBPRGKRZSA-N
MW470.98 g/mol
LogP3.46
Rot. Bonds6

About N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3S)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazol-2-amine

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3S)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazol-2-amine (PubChem CID 51388422) has the molecular formula C18H20ClFN6O2S2 and a molecular weight of 470.98 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3S)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3S)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazol-2-amine
PubChem CID51388422
Molecular FormulaC18H20ClFN6O2S2
Molecular Weight470.98 g/mol
Exact Mass470.08
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3S)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazol-2-amine
SMILESCS(=O)(=O)N1CCC[C@H](c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)C1
InChIInChI=1S/C18H20ClFN6O2S2/c1-30(27,28)26-8-3-4-12(10-26)17-22-23-18(29-17)21-16-7-9-25(24-16)11-13-14(19)5-2-6-15(13)20/h2,5-7,9,12H,3-4,8,10-11H2,1H3,(H,21,23,24)/t12-/m0/s1
InChIKeyNERWDGALGWRNBQ-LBPRGKRZSA-N
XLogP3.46
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3S)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3S)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazol-2-amine (CID 51388422) is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3S)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3S)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3S)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazol-2-amine is CS(=O)(=O)N1CCC[C@H](c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)C1.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3S)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazol-2-amine?
The InChIKey is NERWDGALGWRNBQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20ClFN6O2S2/c1-30(27,28)26-8-3-4-12(10-26)17-22-23-18(29-17)21-16-7-9-25(24-16)11-13-14(19)5-2-6-15(13)20/h2,5-7,9,12H,3-4,8,10-11H2,1H3,(H,21,23,24)/t12-/m0/s1.
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3S)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazol-2-amine?
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3S)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazol-2-amine has a molecular weight of 470.98 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3S)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 51388422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).