N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-chloro-5-fluorophenyl]-5-ethyl-2-[3-ethyl-3-(hydroxymethyl)azetidin-1-yl]-1,3-oxazole-4-carboxamide

C24H29ClFN3O4 — CID 171579570

IUPACN-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-chloro-5-fluorophenyl]-5-ethyl-2-[3-ethyl-3-(hydroxymethyl)azetidin-1-yl]-1,3-oxazole-4-carboxamide
SMILESCCc1oc(N2CC(CC)(CO)C2)nc1C(=O)Nc1cc(F)c(OC2CC3C[C@H]3C2)c(Cl)c1
InChIInChI=1S/C24H29ClFN3O4/c1-3-19-20(28-23(33-19)29-10-24(4-2,11-29)12-30)22(31)27-15-8-17(25)21(18(26)9-15)32-16-6-13-5-14(13)7-16/h8-9,13-14,16,30H,3-7,10-12H2,1-2H3,(H,27,31)/t13-,14?,16?/m0/s1
InChIKeyLTMMMVGAEXCETQ-HLIUYOAVSA-N
MW477.96 g/mol
LogP4.67
Rot. Bonds8

About N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-chloro-5-fluorophenyl]-5-ethyl-2-[3-ethyl-3-(hydroxymethyl)azetidin-1-yl]-1,3-oxazole-4-carboxamide

N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-chloro-5-fluorophenyl]-5-ethyl-2-[3-ethyl-3-(hydroxymethyl)azetidin-1-yl]-1,3-oxazole-4-carboxamide (PubChem CID 171579570) has the molecular formula C24H29ClFN3O4 and a molecular weight of 477.96 g/mol. Its IUPAC name is N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-chloro-5-fluorophenyl]-5-ethyl-2-[3-ethyl-3-(hydroxymethyl)azetidin-1-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-chloro-5-fluorophenyl]-5-ethyl-2-[3-ethyl-3-(hydroxymethyl)azetidin-1-yl]-1,3-oxazole-4-carboxamide
PubChem CID171579570
Molecular FormulaC24H29ClFN3O4
Molecular Weight477.96 g/mol
Exact Mass477.18
IUPAC NameN-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-chloro-5-fluorophenyl]-5-ethyl-2-[3-ethyl-3-(hydroxymethyl)azetidin-1-yl]-1,3-oxazole-4-carboxamide
SMILESCCc1oc(N2CC(CC)(CO)C2)nc1C(=O)Nc1cc(F)c(OC2CC3C[C@H]3C2)c(Cl)c1
InChIInChI=1S/C24H29ClFN3O4/c1-3-19-20(28-23(33-19)29-10-24(4-2,11-29)12-30)22(31)27-15-8-17(25)21(18(26)9-15)32-16-6-13-5-14(13)7-16/h8-9,13-14,16,30H,3-7,10-12H2,1-2H3,(H,27,31)/t13-,14?,16?/m0/s1
InChIKeyLTMMMVGAEXCETQ-HLIUYOAVSA-N
XLogP4.67
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.96
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-chloro-5-fluorophenyl]-5-ethyl-2-[3-ethyl-3-(hydroxymethyl)azetidin-1-yl]-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-chloro-5-fluorophenyl]-5-ethyl-2-[3-ethyl-3-(hydroxymethyl)azetidin-1-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-chloro-5-fluorophenyl]-5-ethyl-2-[3-ethyl-3-(hydroxymethyl)azetidin-1-yl]-1,3-oxazole-4-carboxamide (CID 171579570) is N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-chloro-5-fluorophenyl]-5-ethyl-2-[3-ethyl-3-(hydroxymethyl)azetidin-1-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-chloro-5-fluorophenyl]-5-ethyl-2-[3-ethyl-3-(hydroxymethyl)azetidin-1-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-chloro-5-fluorophenyl]-5-ethyl-2-[3-ethyl-3-(hydroxymethyl)azetidin-1-yl]-1,3-oxazole-4-carboxamide is CCc1oc(N2CC(CC)(CO)C2)nc1C(=O)Nc1cc(F)c(OC2CC3C[C@H]3C2)c(Cl)c1.
What is the InChIKey of N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-chloro-5-fluorophenyl]-5-ethyl-2-[3-ethyl-3-(hydroxymethyl)azetidin-1-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is LTMMMVGAEXCETQ-HLIUYOAVSA-N. The full InChI is InChI=1S/C24H29ClFN3O4/c1-3-19-20(28-23(33-19)29-10-24(4-2,11-29)12-30)22(31)27-15-8-17(25)21(18(26)9-15)32-16-6-13-5-14(13)7-16/h8-9,13-14,16,30H,3-7,10-12H2,1-2H3,(H,27,31)/t13-,14?,16?/m0/s1.
What are the key properties of N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-chloro-5-fluorophenyl]-5-ethyl-2-[3-ethyl-3-(hydroxymethyl)azetidin-1-yl]-1,3-oxazole-4-carboxamide?
N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-chloro-5-fluorophenyl]-5-ethyl-2-[3-ethyl-3-(hydroxymethyl)azetidin-1-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 477.96 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-chloro-5-fluorophenyl]-5-ethyl-2-[3-ethyl-3-(hydroxymethyl)azetidin-1-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 171579570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).