N-[3-[[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide

C21H19FN6OS — CID 133456643

IUPACN-[3-[[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
SMILESO=C(Cn1cccn1)Nc1cccc(CNc2nnc(Cc3ccc(F)cc3)s2)c1
InChIInChI=1S/C21H19FN6OS/c22-17-7-5-15(6-8-17)12-20-26-27-21(30-20)23-13-16-3-1-4-18(11-16)25-19(29)14-28-10-2-9-24-28/h1-11H,12-14H2,(H,23,27)(H,25,29)
InChIKeyRODATFICXJTIGJ-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.72
Rot. Bonds8

About N-[3-[[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide

N-[3-[[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide (PubChem CID 133456643) has the molecular formula C21H19FN6OS and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[3-[[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide.

Molecular Properties

Compound NameN-[3-[[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
PubChem CID133456643
Molecular FormulaC21H19FN6OS
Molecular Weight422.49 g/mol
Exact Mass422.13
IUPAC NameN-[3-[[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
SMILESO=C(Cn1cccn1)Nc1cccc(CNc2nnc(Cc3ccc(F)cc3)s2)c1
InChIInChI=1S/C21H19FN6OS/c22-17-7-5-15(6-8-17)12-20-26-27-21(30-20)23-13-16-3-1-4-18(11-16)25-19(29)14-28-10-2-9-24-28/h1-11H,12-14H2,(H,23,27)(H,25,29)
InChIKeyRODATFICXJTIGJ-UHFFFAOYSA-N
XLogP3.72
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111877623
1-(4-fluorophenyl)-5-propan-2-yl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]pyrazole-4-carboxamide
CID 55953273
3,3-diphenyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]propanamide
CID 52719151
N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]azocane-1-carboxamide
CID 87037167
N-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 110955024
2-chloro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]cyclohexene-1-carboxamide
CID 71886224
N-(3,4-difluorophenyl)-2-pyrazol-1-ylacetamide
CID 39724155
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 27067447
N-[[2-(dimethylamino)-4-pyridinyl]methyl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 133456031
N-(3-phenoxyphenyl)-2-pyrazol-1-ylacetamide
CID 51272460
N-[3-[[[ethyl(2-hydroxyethyl)carbamoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 87037168
N-[3-[[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111888861

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
The IUPAC name of N-[3-[[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide (CID 133456643) is N-[3-[[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide.
What is the SMILES notation for N-[3-[[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
The canonical SMILES for N-[3-[[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide is O=C(Cn1cccn1)Nc1cccc(CNc2nnc(Cc3ccc(F)cc3)s2)c1.
What is the InChIKey of N-[3-[[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
The InChIKey is RODATFICXJTIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6OS/c22-17-7-5-15(6-8-17)12-20-26-27-21(30-20)23-13-16-3-1-4-18(11-16)25-19(29)14-28-10-2-9-24-28/h1-11H,12-14H2,(H,23,27)(H,25,29).
What are the key properties of N-[3-[[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
N-[3-[[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide has a molecular weight of 422.49 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide is sourced from PubChem (CID 133456643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).