N-(1-benzylpyrazol-3-yl)-5-[(1S)-1-(4-bromopyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

C17H16BrN7S — CID 51388461

IUPACN-(1-benzylpyrazol-3-yl)-5-[(1S)-1-(4-bromopyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESC[C@@H](c1nnc(Nc2ccn(Cc3ccccc3)n2)s1)n1cc(Br)cn1
InChIInChI=1S/C17H16BrN7S/c1-12(25-11-14(18)9-19-25)16-21-22-17(26-16)20-15-7-8-24(23-15)10-13-5-3-2-4-6-13/h2-9,11-12H,10H2,1H3,(H,20,22,23)/t12-/m0/s1
InChIKeyIQKYEEJEANMWSF-LBPRGKRZSA-N
MW430.34 g/mol
LogP4.09
Rot. Bonds6

About N-(1-benzylpyrazol-3-yl)-5-[(1S)-1-(4-bromopyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

N-(1-benzylpyrazol-3-yl)-5-[(1S)-1-(4-bromopyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 51388461) has the molecular formula C17H16BrN7S and a molecular weight of 430.34 g/mol. Its IUPAC name is N-(1-benzylpyrazol-3-yl)-5-[(1S)-1-(4-bromopyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(1-benzylpyrazol-3-yl)-5-[(1S)-1-(4-bromopyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID51388461
Molecular FormulaC17H16BrN7S
Molecular Weight430.34 g/mol
Exact Mass429.04
IUPAC NameN-(1-benzylpyrazol-3-yl)-5-[(1S)-1-(4-bromopyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESC[C@@H](c1nnc(Nc2ccn(Cc3ccccc3)n2)s1)n1cc(Br)cn1
InChIInChI=1S/C17H16BrN7S/c1-12(25-11-14(18)9-19-25)16-21-22-17(26-16)20-15-7-8-24(23-15)10-13-5-3-2-4-6-13/h2-9,11-12H,10H2,1H3,(H,20,22,23)/t12-/m0/s1
InChIKeyIQKYEEJEANMWSF-LBPRGKRZSA-N
XLogP4.09
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(1-benzylpyrazol-3-yl)-5-[(1S)-1-(4-bromopyrazol-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

Related Compounds

N-(1-benzylpyrazol-3-yl)-5-[(1R)-1-(4-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 51388442
N-(1-benzylpyrazol-3-yl)-2-(4-bromopyrazol-1-yl)propanamide
CID 19286317
N-[1-[(2-bromophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 46945165
N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 91379925
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[1-(5-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 19585354
N-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 46945542
N-(1-benzylpyrazol-3-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 19585322
N-(1-benzylpyrazol-3-yl)-5-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-amine
CID 17024929
N-(1-benzylpyrazol-3-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 19585084
N-[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 46945349
2-(4-bromopyrazol-1-yl)-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]butanamide
CID 19551410
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1R)-1-(4-nitropyrazol-1-yl)propyl]-1,3,4-thiadiazol-2-amine
CID 51388394

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrazol-3-yl)-5-[(1S)-1-(4-bromopyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(1-benzylpyrazol-3-yl)-5-[(1S)-1-(4-bromopyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine (CID 51388461) is N-(1-benzylpyrazol-3-yl)-5-[(1S)-1-(4-bromopyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(1-benzylpyrazol-3-yl)-5-[(1S)-1-(4-bromopyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(1-benzylpyrazol-3-yl)-5-[(1S)-1-(4-bromopyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine is C[C@@H](c1nnc(Nc2ccn(Cc3ccccc3)n2)s1)n1cc(Br)cn1.
What is the InChIKey of N-(1-benzylpyrazol-3-yl)-5-[(1S)-1-(4-bromopyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is IQKYEEJEANMWSF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16BrN7S/c1-12(25-11-14(18)9-19-25)16-21-22-17(26-16)20-15-7-8-24(23-15)10-13-5-3-2-4-6-13/h2-9,11-12H,10H2,1H3,(H,20,22,23)/t12-/m0/s1.
What are the key properties of N-(1-benzylpyrazol-3-yl)-5-[(1S)-1-(4-bromopyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
N-(1-benzylpyrazol-3-yl)-5-[(1S)-1-(4-bromopyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 430.34 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrazol-3-yl)-5-[(1S)-1-(4-bromopyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 51388461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).