(1S)-1-[5-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol

C18H16ClFN6OS2 — CID 46945160

IUPAC(1S)-1-[5-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
SMILESCc1csc([C@](C)(O)c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)n1
InChIInChI=1S/C18H16ClFN6OS2/c1-10-9-28-15(21-10)18(2,27)16-23-24-17(29-16)22-14-6-7-26(25-14)8-11-12(19)4-3-5-13(11)20/h3-7,9,27H,8H2,1-2H3,(H,22,24,25)/t18-/m0/s1
InChIKeyMOQYPXSSOZMFFV-SFHVURJKSA-N
MW450.95 g/mol
LogP4.34
Rot. Bonds6

About (1S)-1-[5-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol

(1S)-1-[5-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol (PubChem CID 46945160) has the molecular formula C18H16ClFN6OS2 and a molecular weight of 450.95 g/mol. Its IUPAC name is (1S)-1-[5-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol.

Molecular Properties

Compound Name(1S)-1-[5-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
PubChem CID46945160
Molecular FormulaC18H16ClFN6OS2
Molecular Weight450.95 g/mol
Exact Mass450.05
IUPAC Name(1S)-1-[5-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
SMILESCc1csc([C@](C)(O)c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)n1
InChIInChI=1S/C18H16ClFN6OS2/c1-10-9-28-15(21-10)18(2,27)16-23-24-17(29-16)22-14-6-7-26(25-14)8-11-12(19)4-3-5-13(11)20/h3-7,9,27H,8H2,1-2H3,(H,22,24,25)/t18-/m0/s1
InChIKeyMOQYPXSSOZMFFV-SFHVURJKSA-N
XLogP4.34
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1S)-1-[5-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
The IUPAC name of (1S)-1-[5-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol (CID 46945160) is (1S)-1-[5-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol.
What is the SMILES notation for (1S)-1-[5-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
The canonical SMILES for (1S)-1-[5-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol is Cc1csc([C@](C)(O)c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)n1.
What is the InChIKey of (1S)-1-[5-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
The InChIKey is MOQYPXSSOZMFFV-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16ClFN6OS2/c1-10-9-28-15(21-10)18(2,27)16-23-24-17(29-16)22-14-6-7-26(25-14)8-11-12(19)4-3-5-13(11)20/h3-7,9,27H,8H2,1-2H3,(H,22,24,25)/t18-/m0/s1.
What are the key properties of (1S)-1-[5-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
(1S)-1-[5-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol has a molecular weight of 450.95 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol is sourced from PubChem (CID 46945160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).