N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-propan-2-yl-1,3-thiazole-5-carboxamide

C20H21ClFN3O3S — CID 162282239

IUPACN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-propan-2-yl-1,3-thiazole-5-carboxamide
SMILESCC(C)c1ncsc1C(=O)NC12CC(NC(=O)COc3ccc(Cl)c(F)c3)(C1)C2
InChIInChI=1S/C20H21ClFN3O3S/c1-11(2)16-17(29-10-23-16)18(27)25-20-7-19(8-20,9-20)24-15(26)6-28-12-3-4-13(21)14(22)5-12/h3-5,10-11H,6-9H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyIBTXUUFJTYKNAA-UHFFFAOYSA-N
MW437.92 g/mol
LogP3.66
Rot. Bonds7

About N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-propan-2-yl-1,3-thiazole-5-carboxamide

N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-propan-2-yl-1,3-thiazole-5-carboxamide (PubChem CID 162282239) has the molecular formula C20H21ClFN3O3S and a molecular weight of 437.92 g/mol. Its IUPAC name is N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-propan-2-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-propan-2-yl-1,3-thiazole-5-carboxamide
PubChem CID162282239
Molecular FormulaC20H21ClFN3O3S
Molecular Weight437.92 g/mol
Exact Mass437.10
IUPAC NameN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-propan-2-yl-1,3-thiazole-5-carboxamide
SMILESCC(C)c1ncsc1C(=O)NC12CC(NC(=O)COc3ccc(Cl)c(F)c3)(C1)C2
InChIInChI=1S/C20H21ClFN3O3S/c1-11(2)16-17(29-10-23-16)18(27)25-20-7-19(8-20,9-20)24-15(26)6-28-12-3-4-13(21)14(22)5-12/h3-5,10-11H,6-9H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyIBTXUUFJTYKNAA-UHFFFAOYSA-N
XLogP3.66
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.92
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1,5-dimethylpyrazole-3-carboxamide
CID 142586187
2-(4-chloro-3-fluorophenoxy)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137480146
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 162299196
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(3,4-dichlorophenyl)-2-oxoethyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 138610373
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(1-methylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 138610679
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide
CID 155265185
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-(1-hydroxyethyl)-1,3-thiazole-5-carboxamide
CID 150469995
tert-butyl-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 155285835
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(2,5-dimethylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 138610575
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-nitrophenoxy)acetamide
CID 138610698
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-cyano-5-methylsulfanylthiophene-2-carboxamide
CID 155264614
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpyrazine-2-carboxamide
CID 151006810

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-propan-2-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-propan-2-yl-1,3-thiazole-5-carboxamide (CID 162282239) is N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-propan-2-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-propan-2-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-propan-2-yl-1,3-thiazole-5-carboxamide is CC(C)c1ncsc1C(=O)NC12CC(NC(=O)COc3ccc(Cl)c(F)c3)(C1)C2.
What is the InChIKey of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-propan-2-yl-1,3-thiazole-5-carboxamide?
The InChIKey is IBTXUUFJTYKNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O3S/c1-11(2)16-17(29-10-23-16)18(27)25-20-7-19(8-20,9-20)24-15(26)6-28-12-3-4-13(21)14(22)5-12/h3-5,10-11H,6-9H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-propan-2-yl-1,3-thiazole-5-carboxamide?
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-propan-2-yl-1,3-thiazole-5-carboxamide has a molecular weight of 437.92 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-propan-2-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 162282239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).