N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-cyano-5-methylsulfanylthiophene-2-carboxamide

C20H17ClFN3O3S2 — CID 155264614

IUPACN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-cyano-5-methylsulfanylthiophene-2-carboxamide
SMILESCSc1sc(C(=O)NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)cc1C#N
InChIInChI=1S/C20H17ClFN3O3S2/c1-29-18-11(6-23)4-15(30-18)17(27)25-20-8-19(9-20,10-20)24-16(26)7-28-12-2-3-13(21)14(22)5-12/h2-5H,7-10H2,1H3,(H,24,26)(H,25,27)
InChIKeyFGVVBKPISMEAEQ-UHFFFAOYSA-N
MW465.96 g/mol
LogP3.73
Rot. Bonds7

About N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-cyano-5-methylsulfanylthiophene-2-carboxamide

N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-cyano-5-methylsulfanylthiophene-2-carboxamide (PubChem CID 155264614) has the molecular formula C20H17ClFN3O3S2 and a molecular weight of 465.96 g/mol. Its IUPAC name is N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-cyano-5-methylsulfanylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-cyano-5-methylsulfanylthiophene-2-carboxamide
PubChem CID155264614
Molecular FormulaC20H17ClFN3O3S2
Molecular Weight465.96 g/mol
Exact Mass465.04
IUPAC NameN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-cyano-5-methylsulfanylthiophene-2-carboxamide
SMILESCSc1sc(C(=O)NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)cc1C#N
InChIInChI=1S/C20H17ClFN3O3S2/c1-29-18-11(6-23)4-15(30-18)17(27)25-20-8-19(9-20,10-20)24-16(26)7-28-12-2-3-13(21)14(22)5-12/h2-5H,7-10H2,1H3,(H,24,26)(H,25,27)
InChIKeyFGVVBKPISMEAEQ-UHFFFAOYSA-N
XLogP3.73
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-propan-2-yl-1,3-thiazole-5-carboxamide
CID 162282239
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(2-ethyl-1,3-thiazol-5-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 159901074
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]-1,5-dimethylpyrazole-3-carboxamide
CID 142586187
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
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-(3,5-difluorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 159469496
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-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 155264573

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-cyano-5-methylsulfanylthiophene-2-carboxamide?
The IUPAC name of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-cyano-5-methylsulfanylthiophene-2-carboxamide (CID 155264614) is N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-cyano-5-methylsulfanylthiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-cyano-5-methylsulfanylthiophene-2-carboxamide?
The canonical SMILES for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-cyano-5-methylsulfanylthiophene-2-carboxamide is CSc1sc(C(=O)NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)cc1C#N.
What is the InChIKey of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-cyano-5-methylsulfanylthiophene-2-carboxamide?
The InChIKey is FGVVBKPISMEAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3S2/c1-29-18-11(6-23)4-15(30-18)17(27)25-20-8-19(9-20,10-20)24-16(26)7-28-12-2-3-13(21)14(22)5-12/h2-5H,7-10H2,1H3,(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-cyano-5-methylsulfanylthiophene-2-carboxamide?
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-cyano-5-methylsulfanylthiophene-2-carboxamide has a molecular weight of 465.96 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-cyano-5-methylsulfanylthiophene-2-carboxamide is sourced from PubChem (CID 155264614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).