N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,3-dihydro-1-benzothiophene-5-carboxamide

C28H30F2N2O2S — CID 76551865

IUPACN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,3-dihydro-1-benzothiophene-5-carboxamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2ccc3c(c2)CCS3)c1
InChIInChI=1S/C28H30F2N2O2S/c1-2-18-4-3-5-19(10-18)16-31-17-26(33)25(13-20-11-23(29)15-24(30)12-20)32-28(34)22-6-7-27-21(14-22)8-9-35-27/h3-7,10-12,14-15,25-26,31,33H,2,8-9,13,16-17H2,1H3,(H,32,34)
InChIKeyUXUXPWGUSGOSGG-UHFFFAOYSA-N
MW496.62 g/mol
LogP4.67
Rot. Bonds10

About N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,3-dihydro-1-benzothiophene-5-carboxamide

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,3-dihydro-1-benzothiophene-5-carboxamide (PubChem CID 76551865) has the molecular formula C28H30F2N2O2S and a molecular weight of 496.62 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,3-dihydro-1-benzothiophene-5-carboxamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,3-dihydro-1-benzothiophene-5-carboxamide
PubChem CID76551865
Molecular FormulaC28H30F2N2O2S
Molecular Weight496.62 g/mol
Exact Mass496.20
IUPAC NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,3-dihydro-1-benzothiophene-5-carboxamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2ccc3c(c2)CCS3)c1
InChIInChI=1S/C28H30F2N2O2S/c1-2-18-4-3-5-19(10-18)16-31-17-26(33)25(13-20-11-23(29)15-24(30)12-20)32-28(34)22-6-7-27-21(14-22)8-9-35-27/h3-7,10-12,14-15,25-26,31,33H,2,8-9,13,16-17H2,1H3,(H,32,34)
InChIKeyUXUXPWGUSGOSGG-UHFFFAOYSA-N
XLogP4.67
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,3-dihydro-1-benzothiophene-5-carboxamide 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-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide
CID 21086475
4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 58966755
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide
CID 58802812
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 57462762
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2-fluorophenyl)methyl]benzamide
CID 57487524
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 58802912
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 21086260
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802427
N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3,5-dimethoxybenzamide
CID 58966677
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[2-hydroxyethyl(methylsulfonyl)amino]benzamide
CID 57487473
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(methoxymethylsulfanyl)benzamide
CID 21085086

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,3-dihydro-1-benzothiophene-5-carboxamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,3-dihydro-1-benzothiophene-5-carboxamide (CID 76551865) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,3-dihydro-1-benzothiophene-5-carboxamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,3-dihydro-1-benzothiophene-5-carboxamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,3-dihydro-1-benzothiophene-5-carboxamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2ccc3c(c2)CCS3)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,3-dihydro-1-benzothiophene-5-carboxamide?
The InChIKey is UXUXPWGUSGOSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N2O2S/c1-2-18-4-3-5-19(10-18)16-31-17-26(33)25(13-20-11-23(29)15-24(30)12-20)32-28(34)22-6-7-27-21(14-22)8-9-35-27/h3-7,10-12,14-15,25-26,31,33H,2,8-9,13,16-17H2,1H3,(H,32,34).
What are the key properties of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,3-dihydro-1-benzothiophene-5-carboxamide?
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,3-dihydro-1-benzothiophene-5-carboxamide has a molecular weight of 496.62 g/mol, XLogP of 4.67, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,3-dihydro-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 76551865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).