N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide

C21H23FN2O4S — CID 55640010

IUPACN-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide
SMILESCOc1cc(NC(=O)CSc2ccc(F)cc2)c(C(=O)N2CCCC2)cc1OC
InChIInChI=1S/C21H23FN2O4S/c1-27-18-11-16(21(26)24-9-3-4-10-24)17(12-19(18)28-2)23-20(25)13-29-15-7-5-14(22)6-8-15/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,23,25)
InChIKeyBMZHDSPIDXDGLZ-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.81
Rot. Bonds7

About N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide

N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide (PubChem CID 55640010) has the molecular formula C21H23FN2O4S and a molecular weight of 418.49 g/mol. Its IUPAC name is N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide
PubChem CID55640010
Molecular FormulaC21H23FN2O4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC NameN-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide
SMILESCOc1cc(NC(=O)CSc2ccc(F)cc2)c(C(=O)N2CCCC2)cc1OC
InChIInChI=1S/C21H23FN2O4S/c1-27-18-11-16(21(26)24-9-3-4-10-24)17(12-19(18)28-2)23-20(25)13-29-15-7-5-14(22)6-8-15/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,23,25)
InChIKeyBMZHDSPIDXDGLZ-UHFFFAOYSA-N
XLogP3.81
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid
CID 24991816
2-(cyclopropylmethylamino)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 119711968
N-(2,5-dimethoxyphenyl)-2-(4-fluorophenyl)sulfanylacetamide
CID 2609676
2-(4-chlorophenyl)sulfanyl-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 112760310
N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-5-(4-fluorophenyl)thiophene-2-carboxamide
CID 55639733
4-amino-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]butanamide;hydrochloride
CID 119283056
N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119711915
4-amino-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-3-methoxybutanamide
CID 120588220
N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 166406023
N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-2-(3-methylphenoxy)acetamide
CID 55639621
2-phenylsulfanyl-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 1322793
(2S)-2-amino-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]propanamide;hydrochloride
CID 119283072

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide?
The IUPAC name of N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide (CID 55640010) is N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide?
The canonical SMILES for N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide is COc1cc(NC(=O)CSc2ccc(F)cc2)c(C(=O)N2CCCC2)cc1OC.
What is the InChIKey of N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide?
The InChIKey is BMZHDSPIDXDGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4S/c1-27-18-11-16(21(26)24-9-3-4-10-24)17(12-19(18)28-2)23-20(25)13-29-15-7-5-14(22)6-8-15/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,23,25).
What are the key properties of N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide?
N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide has a molecular weight of 418.49 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide is sourced from PubChem (CID 55640010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).