4-cyclopentylsulfanyl-N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide

C21H30F2N2O2S — CID 67167812

IUPAC4-cyclopentylsulfanyl-N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide
SMILESO=C(CCCSC1CCCC1)NCC1CN(Cc2ccc(F)c(F)c2)CCO1
InChIInChI=1S/C21H30F2N2O2S/c22-19-8-7-16(12-20(19)23)14-25-9-10-27-17(15-25)13-24-21(26)6-3-11-28-18-4-1-2-5-18/h7-8,12,17-18H,1-6,9-11,13-15H2,(H,24,26)
InChIKeyZWBKATGTHQEHPV-UHFFFAOYSA-N
MW412.55 g/mol
LogP3.74
Rot. Bonds9

About 4-cyclopentylsulfanyl-N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide

4-cyclopentylsulfanyl-N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide (PubChem CID 67167812) has the molecular formula C21H30F2N2O2S and a molecular weight of 412.55 g/mol. Its IUPAC name is 4-cyclopentylsulfanyl-N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide.

Molecular Properties

Compound Name4-cyclopentylsulfanyl-N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide
PubChem CID67167812
Molecular FormulaC21H30F2N2O2S
Molecular Weight412.55 g/mol
Exact Mass412.20
IUPAC Name4-cyclopentylsulfanyl-N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide
SMILESO=C(CCCSC1CCCC1)NCC1CN(Cc2ccc(F)c(F)c2)CCO1
InChIInChI=1S/C21H30F2N2O2S/c22-19-8-7-16(12-20(19)23)14-25-9-10-27-17(15-25)13-24-21(26)6-3-11-28-18-4-1-2-5-18/h7-8,12,17-18H,1-6,9-11,13-15H2,(H,24,26)
InChIKeyZWBKATGTHQEHPV-UHFFFAOYSA-N
XLogP3.74
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-cyclopentylsulfanyl-N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]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-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[4-(1,3,4-oxadiazol-2-yl)phenyl]acetamide
CID 10287978
3-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]-N-methylbenzamide
CID 10287820
2-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid
CID 59009203
N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyridazin-3-yl)sulfanyl]acetamide
CID 57450145
2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide
CID 67168476
N-[[4-[(3-chlorophenyl)methyl]morpholin-2-yl]methyl]-4-cyclopentylsulfonylbutanamide
CID 67169119
3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzoic acid
CID 10237967
4-[2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoic acid
CID 67168631
2-[4-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-4-oxobutyl]sulfanyl-1,3-thiazole-4-carboxylic acid
CID 67168586
N-[(4-benzylmorpholin-2-yl)methyl]-3-(4-fluorophenyl)sulfanylpropanamide
CID 43064031
2-(3,4-difluorophenyl)sulfanyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]acetamide
CID 51216467
N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 67170257

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentylsulfanyl-N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide?
The IUPAC name of 4-cyclopentylsulfanyl-N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide (CID 67167812) is 4-cyclopentylsulfanyl-N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide.
What is the SMILES notation for 4-cyclopentylsulfanyl-N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide?
The canonical SMILES for 4-cyclopentylsulfanyl-N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide is O=C(CCCSC1CCCC1)NCC1CN(Cc2ccc(F)c(F)c2)CCO1.
What is the InChIKey of 4-cyclopentylsulfanyl-N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide?
The InChIKey is ZWBKATGTHQEHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N2O2S/c22-19-8-7-16(12-20(19)23)14-25-9-10-27-17(15-25)13-24-21(26)6-3-11-28-18-4-1-2-5-18/h7-8,12,17-18H,1-6,9-11,13-15H2,(H,24,26).
What are the key properties of 4-cyclopentylsulfanyl-N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide?
4-cyclopentylsulfanyl-N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide has a molecular weight of 412.55 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentylsulfanyl-N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide is sourced from PubChem (CID 67167812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).