tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(3-propan-2-ylthiophen-2-yl)azetidine-1-carboxylate

C24H29ClFN3O4S — CID 177211015

IUPACtert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(3-propan-2-ylthiophen-2-yl)azetidine-1-carboxylate
SMILESCNC(=O)c1cc(Cl)c(F)cc1NC(=O)C1(c2sccc2C(C)C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H29ClFN3O4S/c1-13(2)14-7-8-34-19(14)24(11-29(12-24)22(32)33-23(3,4)5)21(31)28-18-10-17(26)16(25)9-15(18)20(30)27-6/h7-10,13H,11-12H2,1-6H3,(H,27,30)(H,28,31)
InChIKeyLERUNJFVLNPECN-UHFFFAOYSA-N
MW510.03 g/mol
LogP5.15
Rot. Bonds5

About tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(3-propan-2-ylthiophen-2-yl)azetidine-1-carboxylate

tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(3-propan-2-ylthiophen-2-yl)azetidine-1-carboxylate (PubChem CID 177211015) has the molecular formula C24H29ClFN3O4S and a molecular weight of 510.03 g/mol. Its IUPAC name is tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(3-propan-2-ylthiophen-2-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(3-propan-2-ylthiophen-2-yl)azetidine-1-carboxylate
PubChem CID177211015
Molecular FormulaC24H29ClFN3O4S
Molecular Weight510.03 g/mol
Exact Mass509.16
IUPAC Nametert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(3-propan-2-ylthiophen-2-yl)azetidine-1-carboxylate
SMILESCNC(=O)c1cc(Cl)c(F)cc1NC(=O)C1(c2sccc2C(C)C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H29ClFN3O4S/c1-13(2)14-7-8-34-19(14)24(11-29(12-24)22(32)33-23(3,4)5)21(31)28-18-10-17(26)16(25)9-15(18)20(30)27-6/h7-10,13H,11-12H2,1-6H3,(H,27,30)(H,28,31)
InChIKeyLERUNJFVLNPECN-UHFFFAOYSA-N
XLogP5.15
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.03
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate
CID 177211213
tert-butyl 4-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-4-(2-propan-2-ylphenyl)piperidine-1-carboxylate
CID 177211062
1-[3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
CID 177211068
5-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-3-fluoropyridine-2-carboxylic acid
CID 177211224
N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[3-(cyanomethyl)oxetan-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
CID 177211073
N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[[3-(cyanomethyl)oxetan-3-yl]methyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
CID 177211048
tert-butyl 3-[(6-fluoro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate
CID 162720225
5-[[1-carbamothioyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide
CID 177211099
tert-butyl 3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate
CID 146265796
tert-butyl 6-(3-chloro-4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 168920700
methyl 6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-fluoropyridine-3-carboxylate
CID 177211159
methyl 4-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-3-fluorobenzoate
CID 177211105

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(3-propan-2-ylthiophen-2-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(3-propan-2-ylthiophen-2-yl)azetidine-1-carboxylate (CID 177211015) is tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(3-propan-2-ylthiophen-2-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(3-propan-2-ylthiophen-2-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(3-propan-2-ylthiophen-2-yl)azetidine-1-carboxylate is CNC(=O)c1cc(Cl)c(F)cc1NC(=O)C1(c2sccc2C(C)C)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(3-propan-2-ylthiophen-2-yl)azetidine-1-carboxylate?
The InChIKey is LERUNJFVLNPECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN3O4S/c1-13(2)14-7-8-34-19(14)24(11-29(12-24)22(32)33-23(3,4)5)21(31)28-18-10-17(26)16(25)9-15(18)20(30)27-6/h7-10,13H,11-12H2,1-6H3,(H,27,30)(H,28,31).
What are the key properties of tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(3-propan-2-ylthiophen-2-yl)azetidine-1-carboxylate?
tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(3-propan-2-ylthiophen-2-yl)azetidine-1-carboxylate has a molecular weight of 510.03 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(3-propan-2-ylthiophen-2-yl)azetidine-1-carboxylate is sourced from PubChem (CID 177211015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).