3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(3-fluorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide

C29H34FN5OS — CID 123832242

IUPAC3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(3-fluorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CC(NSc2cccc(-c3cccc(F)c3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIInChI=1S/C29H34FN5OS/c30-25-8-2-5-22(18-25)23-6-3-9-26(19-23)37-34-27(17-21-4-1-7-24(16-21)28(32)33)29(36)35-14-11-20(10-13-31)12-15-35/h1-9,16,18-20,27,34H,10-15,17,31H2,(H3,32,33)
InChIKeyDMDWCHWFWWIQKI-UHFFFAOYSA-N
MW519.69 g/mol
LogP4.57
Rot. Bonds10

About 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(3-fluorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide

3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(3-fluorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide (PubChem CID 123832242) has the molecular formula C29H34FN5OS and a molecular weight of 519.69 g/mol. Its IUPAC name is 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(3-fluorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(3-fluorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide
PubChem CID123832242
Molecular FormulaC29H34FN5OS
Molecular Weight519.69 g/mol
Exact Mass519.25
IUPAC Name3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(3-fluorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CC(NSc2cccc(-c3cccc(F)c3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIInChI=1S/C29H34FN5OS/c30-25-8-2-5-22(18-25)23-6-3-9-26(19-23)37-34-27(17-21-4-1-7-24(16-21)28(32)33)29(36)35-14-11-20(10-13-31)12-15-35/h1-9,16,18-20,27,34H,10-15,17,31H2,(H3,32,33)
InChIKeyDMDWCHWFWWIQKI-UHFFFAOYSA-N
XLogP4.57
TPSA108.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(4-chlorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide
CID 123335344
1-[1-[3-(3-carbamimidoylphenyl)-2-[[3-(2,4-dichlorophenyl)phenyl]sulfanylamino]propanoyl]piperidin-4-yl]-3-cyclohexylurea
CID 123201274
3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide
CID 130388652
N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide
CID 130388665
4-[1-[(2S)-2-[[3-(6-amino-2,3,4,5-tetrahydropyridin-3-yl)phenyl]sulfanylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]-N-methylbutanamide
CID 130388808
3-[(2R)-2-[[3-(4-aminobutyl)phenyl]sulfonylamino]-3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide
CID 130388776
3-amino-N-[4-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide
CID 11656797
4-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-phenylphenyl)sulfonylamino]propyl]benzenecarboximidamide
CID 25031365
4-[1-[(2S)-2-[[3-(4-tert-butylphenyl)phenyl]sulfanylamino]-3-[3-[(E)-N'-methoxycarbamimidoyl]phenyl]propanoyl]piperidin-4-yl]-N-methylbutanamide
CID 130388789
4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoic acid
CID 130388897
methyl 4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoate
CID 130388890
3-carbamimidoyl-N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 101104400

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(3-fluorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide?
The IUPAC name of 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(3-fluorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide (CID 123832242) is 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(3-fluorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide.
What is the SMILES notation for 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(3-fluorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide?
The canonical SMILES for 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(3-fluorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CC(NSc2cccc(-c3cccc(F)c3)c2)C(=O)N2CCC(CCN)CC2)c1.
What is the InChIKey of 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(3-fluorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide?
The InChIKey is DMDWCHWFWWIQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5OS/c30-25-8-2-5-22(18-25)23-6-3-9-26(19-23)37-34-27(17-21-4-1-7-24(16-21)28(32)33)29(36)35-14-11-20(10-13-31)12-15-35/h1-9,16,18-20,27,34H,10-15,17,31H2,(H3,32,33).
What are the key properties of 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(3-fluorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide?
3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(3-fluorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide has a molecular weight of 519.69 g/mol, XLogP of 4.57, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(3-fluorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide is sourced from PubChem (CID 123832242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).