N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-(1-hydroxyethyl)-1,3-thiazole-5-carboxamide

C22H25ClFN3O4S — CID 150469995

IUPACN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-(1-hydroxyethyl)-1,3-thiazole-5-carboxamide
SMILESCC(O)c1ncc(C(=O)NC23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)CC3)s1
InChIInChI=1S/C22H25ClFN3O4S/c1-13(28)20-25-11-17(32-20)19(30)27-22-7-4-21(5-8-22,6-9-22)26-18(29)12-31-14-2-3-15(23)16(24)10-14/h2-3,10-11,13,28H,4-9,12H2,1H3,(H,26,29)(H,27,30)
InChIKeyHRPFDPYSLQDPNS-UHFFFAOYSA-N
MW481.98 g/mol
LogP3.76
Rot. Bonds7

About N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-(1-hydroxyethyl)-1,3-thiazole-5-carboxamide

N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-(1-hydroxyethyl)-1,3-thiazole-5-carboxamide (PubChem CID 150469995) has the molecular formula C22H25ClFN3O4S and a molecular weight of 481.98 g/mol. Its IUPAC name is N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-(1-hydroxyethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-(1-hydroxyethyl)-1,3-thiazole-5-carboxamide
PubChem CID150469995
Molecular FormulaC22H25ClFN3O4S
Molecular Weight481.98 g/mol
Exact Mass481.12
IUPAC NameN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-(1-hydroxyethyl)-1,3-thiazole-5-carboxamide
SMILESCC(O)c1ncc(C(=O)NC23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)CC3)s1
InChIInChI=1S/C22H25ClFN3O4S/c1-13(28)20-25-11-17(32-20)19(30)27-22-7-4-21(5-8-22,6-9-22)26-18(29)12-31-14-2-3-15(23)16(24)10-14/h2-3,10-11,13,28H,4-9,12H2,1H3,(H,26,29)(H,27,30)
InChIKeyHRPFDPYSLQDPNS-UHFFFAOYSA-N
XLogP3.76
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpyrazine-2-carboxamide
CID 151006810
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethoxy)pyridine-3-carboxamide
CID 142586159
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
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
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-cyano-5-methylsulfanylthiophene-2-carboxamide
CID 155264614
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 162299196
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide
CID 159757478
2-(4-chloro-3-fluorophenoxy)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137480146
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methoxypyridine-2-carboxamide
CID 155123595
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-[3-(4-chloro-3-fluorophenoxy)-4-methoxy-2-oxobutyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 157445284
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide
CID 155265185

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-(1-hydroxyethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 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) is N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-(1-hydroxyethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-(1-hydroxyethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-(1-hydroxyethyl)-1,3-thiazole-5-carboxamide is CC(O)c1ncc(C(=O)NC23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)CC3)s1.
What is the InChIKey of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-(1-hydroxyethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is HRPFDPYSLQDPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O4S/c1-13(28)20-25-11-17(32-20)19(30)27-22-7-4-21(5-8-22,6-9-22)26-18(29)12-31-14-2-3-15(23)16(24)10-14/h2-3,10-11,13,28H,4-9,12H2,1H3,(H,26,29)(H,27,30).
What are the key properties of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-(1-hydroxyethyl)-1,3-thiazole-5-carboxamide?
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-(1-hydroxyethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 481.98 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-(1-hydroxyethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 150469995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).