N-[[5-[3-[4-(3-aminopropylamino)butylamino]propylamino]sulfanylthiophen-2-yl]methyl]benzamide

C22H35N5OS2 — CID 144667883

IUPACN-[[5-[3-[4-(3-aminopropylamino)butylamino]propylamino]sulfanylthiophen-2-yl]methyl]benzamide
SMILESNCCCNCCCCNCCCNSc1ccc(CNC(=O)c2ccccc2)s1
InChIInChI=1S/C22H35N5OS2/c23-12-6-15-24-13-4-5-14-25-16-7-17-27-30-21-11-10-20(29-21)18-26-22(28)19-8-2-1-3-9-19/h1-3,8-11,24-25,27H,4-7,12-18,23H2,(H,26,28)
InChIKeyHBCBXRHSTHXUOB-UHFFFAOYSA-N
MW449.69 g/mol
LogP2.97
Rot. Bonds17

About N-[[5-[3-[4-(3-aminopropylamino)butylamino]propylamino]sulfanylthiophen-2-yl]methyl]benzamide

N-[[5-[3-[4-(3-aminopropylamino)butylamino]propylamino]sulfanylthiophen-2-yl]methyl]benzamide (PubChem CID 144667883) has the molecular formula C22H35N5OS2 and a molecular weight of 449.69 g/mol. Its IUPAC name is N-[[5-[3-[4-(3-aminopropylamino)butylamino]propylamino]sulfanylthiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[5-[3-[4-(3-aminopropylamino)butylamino]propylamino]sulfanylthiophen-2-yl]methyl]benzamide
PubChem CID144667883
Molecular FormulaC22H35N5OS2
Molecular Weight449.69 g/mol
Exact Mass449.23
IUPAC NameN-[[5-[3-[4-(3-aminopropylamino)butylamino]propylamino]sulfanylthiophen-2-yl]methyl]benzamide
SMILESNCCCNCCCCNCCCNSc1ccc(CNC(=O)c2ccccc2)s1
InChIInChI=1S/C22H35N5OS2/c23-12-6-15-24-13-4-5-14-25-16-7-17-27-30-21-11-10-20(29-21)18-26-22(28)19-8-2-1-3-9-19/h1-3,8-11,24-25,27H,4-7,12-18,23H2,(H,26,28)
InChIKeyHBCBXRHSTHXUOB-UHFFFAOYSA-N
XLogP2.97
TPSA91.21 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.69
LogP ≤ 52.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-[4-[2-(cyclohexylamino)ethylamino]butylsulfamoyl]thiophen-2-yl]methyl]benzamide
CID 139937739
N-[3-[4-[3-(3-aminopropylamino)propylamino]butylamino]propyl]-4-hydroxybenzamide
CID 101205073
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-phenylacetamide
CID 71541381
N-[(5-acetylthiophen-2-yl)methyl]benzamide
CID 102052136
N-[[5-(cyclohexylsulfamoyl)thiophen-2-yl]methyl]benzamide
CID 2823724
N-[[5-(phenylsulfamoyl)thiophen-2-yl]methyl]benzamide
CID 2823706
N-[5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]-4-phenylbenzamide
CID 23400721
N-[2-[2-(2-benzamidoethylamino)ethylamino]ethyl]benzamide
CID 86227273
N-[(2R)-4-(4-aminobutylamino)butan-2-yl]benzamide
CID 24768563
N-(2-aminoethyl)benzamide;ethane
CID 143976252
N-(3-aminopropyl)-3-oxo-3-phenylpropanamide
CID 110463344
N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17440789

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[4-(3-aminopropylamino)butylamino]propylamino]sulfanylthiophen-2-yl]methyl]benzamide?
The IUPAC name of N-[[5-[3-[4-(3-aminopropylamino)butylamino]propylamino]sulfanylthiophen-2-yl]methyl]benzamide (CID 144667883) is N-[[5-[3-[4-(3-aminopropylamino)butylamino]propylamino]sulfanylthiophen-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[5-[3-[4-(3-aminopropylamino)butylamino]propylamino]sulfanylthiophen-2-yl]methyl]benzamide?
The canonical SMILES for N-[[5-[3-[4-(3-aminopropylamino)butylamino]propylamino]sulfanylthiophen-2-yl]methyl]benzamide is NCCCNCCCCNCCCNSc1ccc(CNC(=O)c2ccccc2)s1.
What is the InChIKey of N-[[5-[3-[4-(3-aminopropylamino)butylamino]propylamino]sulfanylthiophen-2-yl]methyl]benzamide?
The InChIKey is HBCBXRHSTHXUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5OS2/c23-12-6-15-24-13-4-5-14-25-16-7-17-27-30-21-11-10-20(29-21)18-26-22(28)19-8-2-1-3-9-19/h1-3,8-11,24-25,27H,4-7,12-18,23H2,(H,26,28).
What are the key properties of N-[[5-[3-[4-(3-aminopropylamino)butylamino]propylamino]sulfanylthiophen-2-yl]methyl]benzamide?
N-[[5-[3-[4-(3-aminopropylamino)butylamino]propylamino]sulfanylthiophen-2-yl]methyl]benzamide has a molecular weight of 449.69 g/mol, XLogP of 2.97, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-[4-(3-aminopropylamino)butylamino]propylamino]sulfanylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 144667883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).