methyl 2-[2-[[3-(2-imidazol-1-ylethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoate

C22H23N3O4S — CID 167881794

IUPACmethyl 2-[2-[[3-(2-imidazol-1-ylethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)Nc1cccc(OCCn2ccnc2)c1
InChIInChI=1S/C22H23N3O4S/c1-16(22(27)28-2)30-20-9-4-3-8-19(20)21(26)24-17-6-5-7-18(14-17)29-13-12-25-11-10-23-15-25/h3-11,14-16H,12-13H2,1-2H3,(H,24,26)
InChIKeyFZGQIILAWYOSNC-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.87
Rot. Bonds9

About methyl 2-[2-[[3-(2-imidazol-1-ylethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoate

methyl 2-[2-[[3-(2-imidazol-1-ylethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoate (PubChem CID 167881794) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is methyl 2-[2-[[3-(2-imidazol-1-ylethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-[[3-(2-imidazol-1-ylethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoate
PubChem CID167881794
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Namemethyl 2-[2-[[3-(2-imidazol-1-ylethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)Nc1cccc(OCCn2ccnc2)c1
InChIInChI=1S/C22H23N3O4S/c1-16(22(27)28-2)30-20-9-4-3-8-19(20)21(26)24-17-6-5-7-18(14-17)29-13-12-25-11-10-23-15-25/h3-11,14-16H,12-13H2,1-2H3,(H,24,26)
InChIKeyFZGQIILAWYOSNC-UHFFFAOYSA-N
XLogP3.87
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(2-imidazol-1-ylethoxy)phenyl]-2-methoxybenzamide
CID 47045466
2-[2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid
CID 120690684
N-[3-(2-imidazol-1-ylethoxy)phenyl]-2-methyl-5-phenylpentanamide
CID 166200337
(1R)-2,2-dichloro-N-[3-(2-imidazol-1-ylethoxy)phenyl]-1-methylcyclopropane-1-carboxamide
CID 94613242
methyl (2S)-2-[2-[(4-methoxyphenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 94033049
N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-methyl-3-nitrobenzamide
CID 47045463
methyl 2-[2-[(3-ethynylphenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 60531523
4-tert-butyl-N-[3-[3-(2-imidazol-1-ylethoxy)anilino]-3-oxopropyl]benzamide
CID 166187077
methyl 2-[2-[(4-chloro-3-fluorophenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 55881305
N-[3-(2-methoxyethoxy)phenyl]-2-(2-phenoxyethoxy)benzamide
CID 17169883
N-[3-(2-imidazol-1-ylethoxy)phenyl]-3-thiophen-3-ylpropanamide
CID 47045489
1-[3-(2-imidazol-1-ylethoxy)phenyl]-N-methylethanamine
CID 60883624

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[3-(2-imidazol-1-ylethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[2-[[3-(2-imidazol-1-ylethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoate (CID 167881794) is methyl 2-[2-[[3-(2-imidazol-1-ylethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[2-[[3-(2-imidazol-1-ylethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[2-[[3-(2-imidazol-1-ylethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoate is COC(=O)C(C)Sc1ccccc1C(=O)Nc1cccc(OCCn2ccnc2)c1.
What is the InChIKey of methyl 2-[2-[[3-(2-imidazol-1-ylethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoate?
The InChIKey is FZGQIILAWYOSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-16(22(27)28-2)30-20-9-4-3-8-19(20)21(26)24-17-6-5-7-18(14-17)29-13-12-25-11-10-23-15-25/h3-11,14-16H,12-13H2,1-2H3,(H,24,26).
What are the key properties of methyl 2-[2-[[3-(2-imidazol-1-ylethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoate?
methyl 2-[2-[[3-(2-imidazol-1-ylethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoate has a molecular weight of 425.51 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[3-(2-imidazol-1-ylethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 167881794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).