2-amino-N-[[3-[2-(4-chlorophenyl)ethyl]phenyl]methyl]pentanamide;4-fluorobenzenethiol

C26H30ClFN2OS — CID 144650774

IUPAC2-amino-N-[[3-[2-(4-chlorophenyl)ethyl]phenyl]methyl]pentanamide;4-fluorobenzenethiol
SMILESCCCC(N)C(=O)NCc1cccc(CCc2ccc(Cl)cc2)c1.Fc1ccc(S)cc1
InChIInChI=1S/C20H25ClN2O.C6H5FS/c1-2-4-19(22)20(24)23-14-17-6-3-5-16(13-17)8-7-15-9-11-18(21)12-10-15;7-5-1-3-6(8)4-2-5/h3,5-6,9-13,19H,2,4,7-8,14,22H2,1H3,(H,23,24);1-4,8H
InChIKeyVMQNSPOSKWFSAJ-UHFFFAOYSA-N
MW473.06 g/mol
LogP5.98
Rot. Bonds8

About 2-amino-N-[[3-[2-(4-chlorophenyl)ethyl]phenyl]methyl]pentanamide;4-fluorobenzenethiol

2-amino-N-[[3-[2-(4-chlorophenyl)ethyl]phenyl]methyl]pentanamide;4-fluorobenzenethiol (PubChem CID 144650774) has the molecular formula C26H30ClFN2OS and a molecular weight of 473.06 g/mol. Its IUPAC name is 2-amino-N-[[3-[2-(4-chlorophenyl)ethyl]phenyl]methyl]pentanamide;4-fluorobenzenethiol.

Molecular Properties

Compound Name2-amino-N-[[3-[2-(4-chlorophenyl)ethyl]phenyl]methyl]pentanamide;4-fluorobenzenethiol
PubChem CID144650774
Molecular FormulaC26H30ClFN2OS
Molecular Weight473.06 g/mol
Exact Mass472.18
IUPAC Name2-amino-N-[[3-[2-(4-chlorophenyl)ethyl]phenyl]methyl]pentanamide;4-fluorobenzenethiol
SMILESCCCC(N)C(=O)NCc1cccc(CCc2ccc(Cl)cc2)c1.Fc1ccc(S)cc1
InChIInChI=1S/C20H25ClN2O.C6H5FS/c1-2-4-19(22)20(24)23-14-17-6-3-5-16(13-17)8-7-15-9-11-18(21)12-10-15;7-5-1-3-6(8)4-2-5/h3,5-6,9-13,19H,2,4,7-8,14,22H2,1H3,(H,23,24);1-4,8H
InChIKeyVMQNSPOSKWFSAJ-UHFFFAOYSA-N
XLogP5.98
TPSA55.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.06
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[(3-propylphenyl)methyl]heptanamide
CID 118439878
2-amino-N-[2-(3-chlorophenyl)ethyl]pentanamide
CID 61276094
(2R)-2-amino-N-[2-(3-chlorophenyl)ethyl]pentanamide
CID 103794106
2-amino-N-[(3-methylphenyl)methyl]pentanamide;hydrochloride
CID 119281680
2-amino-N-benzylpentanamide
CID 11020044
3-[[[(2R)-2-aminopentanoyl]amino]methyl]benzamide
CID 103795148
(2S)-2-amino-N-[(3-methoxyphenyl)methyl]pentanamide
CID 107568769
(2S)-2-amino-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]pentanamide
CID 153327338
2-amino-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]pentanamide;hydrochloride
CID 119283180
2-amino-N-[(3-ethoxyphenyl)methyl]pentanamide
CID 60872985
2-amino-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]pentanamide
CID 119315367
(2S)-2-amino-N-[(4-propan-2-ylphenyl)methyl]pentanamide
CID 107569508

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[3-[2-(4-chlorophenyl)ethyl]phenyl]methyl]pentanamide;4-fluorobenzenethiol?
The IUPAC name of 2-amino-N-[[3-[2-(4-chlorophenyl)ethyl]phenyl]methyl]pentanamide;4-fluorobenzenethiol (CID 144650774) is 2-amino-N-[[3-[2-(4-chlorophenyl)ethyl]phenyl]methyl]pentanamide;4-fluorobenzenethiol.
What is the SMILES notation for 2-amino-N-[[3-[2-(4-chlorophenyl)ethyl]phenyl]methyl]pentanamide;4-fluorobenzenethiol?
The canonical SMILES for 2-amino-N-[[3-[2-(4-chlorophenyl)ethyl]phenyl]methyl]pentanamide;4-fluorobenzenethiol is CCCC(N)C(=O)NCc1cccc(CCc2ccc(Cl)cc2)c1.Fc1ccc(S)cc1.
What is the InChIKey of 2-amino-N-[[3-[2-(4-chlorophenyl)ethyl]phenyl]methyl]pentanamide;4-fluorobenzenethiol?
The InChIKey is VMQNSPOSKWFSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O.C6H5FS/c1-2-4-19(22)20(24)23-14-17-6-3-5-16(13-17)8-7-15-9-11-18(21)12-10-15;7-5-1-3-6(8)4-2-5/h3,5-6,9-13,19H,2,4,7-8,14,22H2,1H3,(H,23,24);1-4,8H.
What are the key properties of 2-amino-N-[[3-[2-(4-chlorophenyl)ethyl]phenyl]methyl]pentanamide;4-fluorobenzenethiol?
2-amino-N-[[3-[2-(4-chlorophenyl)ethyl]phenyl]methyl]pentanamide;4-fluorobenzenethiol has a molecular weight of 473.06 g/mol, XLogP of 5.98, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[3-[2-(4-chlorophenyl)ethyl]phenyl]methyl]pentanamide;4-fluorobenzenethiol is sourced from PubChem (CID 144650774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).