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

C18H17ClFN7S — CID 46944961

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccn([C@@H](C)c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)n1
InChIInChI=1S/C18H17ClFN7S/c1-11-6-9-27(24-11)12(2)17-22-23-18(28-17)21-16-7-8-26(25-16)10-13-14(19)4-3-5-15(13)20/h3-9,12H,10H2,1-2H3,(H,21,23,25)/t12-/m0/s1
InChIKeyNXJALABMYVGINA-LBPRGKRZSA-N
MW417.90 g/mol
LogP4.43
Rot. Bonds6

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

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 46944961) has the molecular formula C18H17ClFN7S and a molecular weight of 417.90 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID46944961
Molecular FormulaC18H17ClFN7S
Molecular Weight417.90 g/mol
Exact Mass417.09
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccn([C@@H](C)c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)n1
InChIInChI=1S/C18H17ClFN7S/c1-11-6-9-27(24-11)12(2)17-22-23-18(28-17)21-16-7-8-26(25-16)10-13-14(19)4-3-5-15(13)20/h3-9,12H,10H2,1-2H3,(H,21,23,25)/t12-/m0/s1
InChIKeyNXJALABMYVGINA-LBPRGKRZSA-N
XLogP4.43
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine (CID 46944961) is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine is Cc1ccn([C@@H](C)c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)n1.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is NXJALABMYVGINA-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17ClFN7S/c1-11-6-9-27(24-11)12(2)17-22-23-18(28-17)21-16-7-8-26(25-16)10-13-14(19)4-3-5-15(13)20/h3-9,12H,10H2,1-2H3,(H,21,23,25)/t12-/m0/s1.
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 417.90 g/mol, XLogP of 4.43, 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-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 46944961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).