4-amino-2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]butanamide

C27H29FN2OS2 — CID 145232277

IUPAC4-amino-2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]butanamide
SMILESCCSc1ccc(C(CCN)C(=O)Nc2ccc(C3(Sc4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C27H29FN2OS2/c1-2-32-23-11-3-19(4-12-23)25(15-18-29)26(31)30-22-9-5-20(6-10-22)27(16-17-27)33-24-13-7-21(28)8-14-24/h3-14,25H,2,15-18,29H2,1H3,(H,30,31)
InChIKeyAGHKPEFALCPUAG-UHFFFAOYSA-N
MW480.67 g/mol
LogP6.79
Rot. Bonds10

About 4-amino-2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]butanamide

4-amino-2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]butanamide (PubChem CID 145232277) has the molecular formula C27H29FN2OS2 and a molecular weight of 480.67 g/mol. Its IUPAC name is 4-amino-2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]butanamide.

Molecular Properties

Compound Name4-amino-2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]butanamide
PubChem CID145232277
Molecular FormulaC27H29FN2OS2
Molecular Weight480.67 g/mol
Exact Mass480.17
IUPAC Name4-amino-2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]butanamide
SMILESCCSc1ccc(C(CCN)C(=O)Nc2ccc(C3(Sc4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C27H29FN2OS2/c1-2-32-23-11-3-19(4-12-23)25(15-18-29)26(31)30-22-9-5-20(6-10-22)27(16-17-27)33-24-13-7-21(28)8-14-24/h3-14,25H,2,15-18,29H2,1H3,(H,30,31)
InChIKeyAGHKPEFALCPUAG-UHFFFAOYSA-N
XLogP6.79
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.67
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-amino-2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[1-(3,4-difluorophenyl)sulfanylcyclopropyl]phenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 145232101
2-(4-ethylsulfanylphenyl)-N-[4-[1-(1H-pyrazol-4-ylsulfanyl)cyclopropyl]phenyl]acetamide
CID 145231975
ethane;2-(4-ethylsulfanylphenyl)-N-[4-[1-[(6-methyl-3-pyridinyl)sulfanyl]cyclopropyl]phenyl]acetamide
CID 145232252
4-amino-2-(4-fluorophenyl)-N-(2-methylpropyl)butanamide
CID 112516304
5-amino-N-ethyl-2-(4-fluorophenyl)pentanamide
CID 112515678
1-ethylsulfanyl-4-fluorobenzene;methanol
CID 178124027
(S)-(4-ethylsulfanylphenyl)-(4-fluorophenyl)methanol
CID 7154353
ethane;1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 142389923
1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 58987988
(2S)-N-(4-fluorophenyl)-2-methylbutanamide
CID 838022
1-(4-fluorophenyl)-N-[4-(2-methylpropanoylamino)phenyl]cyclobutane-1-carboxamide
CID 55539101
3-amino-2-(4-fluorophenyl)-N-[4-(2-hydroxycyclohexyl)oxyphenyl]propanamide;hydrochloride
CID 120634360

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]butanamide?
The IUPAC name of 4-amino-2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]butanamide (CID 145232277) is 4-amino-2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]butanamide.
What is the SMILES notation for 4-amino-2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]butanamide?
The canonical SMILES for 4-amino-2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]butanamide is CCSc1ccc(C(CCN)C(=O)Nc2ccc(C3(Sc4ccc(F)cc4)CC3)cc2)cc1.
What is the InChIKey of 4-amino-2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]butanamide?
The InChIKey is AGHKPEFALCPUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2OS2/c1-2-32-23-11-3-19(4-12-23)25(15-18-29)26(31)30-22-9-5-20(6-10-22)27(16-17-27)33-24-13-7-21(28)8-14-24/h3-14,25H,2,15-18,29H2,1H3,(H,30,31).
What are the key properties of 4-amino-2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]butanamide?
4-amino-2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]butanamide has a molecular weight of 480.67 g/mol, XLogP of 6.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]butanamide is sourced from PubChem (CID 145232277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).