2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]propanamide

C21H24Cl2N4OS2 — CID 69237126

IUPAC2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]propanamide
SMILESCC(Sc1nc2ccc(N)cc2s1)C(=O)NCCCN(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H24Cl2N4OS2/c1-13(29-21-26-18-7-5-15(24)11-19(18)30-21)20(28)25-8-3-9-27(2)12-14-4-6-16(22)17(23)10-14/h4-7,10-11,13H,3,8-9,12,24H2,1-2H3,(H,25,28)
InChIKeyMPPJHCWJEWTILU-UHFFFAOYSA-N
MW483.49 g/mol
LogP5.30
Rot. Bonds9

About 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]propanamide

2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]propanamide (PubChem CID 69237126) has the molecular formula C21H24Cl2N4OS2 and a molecular weight of 483.49 g/mol. Its IUPAC name is 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]propanamide.

Molecular Properties

Compound Name2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]propanamide
PubChem CID69237126
Molecular FormulaC21H24Cl2N4OS2
Molecular Weight483.49 g/mol
Exact Mass482.08
IUPAC Name2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]propanamide
SMILESCC(Sc1nc2ccc(N)cc2s1)C(=O)NCCCN(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H24Cl2N4OS2/c1-13(29-21-26-18-7-5-15(24)11-19(18)30-21)20(28)25-8-3-9-27(2)12-14-4-6-16(22)17(23)10-14/h4-7,10-11,13H,3,8-9,12,24H2,1-2H3,(H,25,28)
InChIKeyMPPJHCWJEWTILU-UHFFFAOYSA-N
XLogP5.30
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]acetamide
CID 67442520
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 61358066
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-butylacetamide
CID 5204003
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-chlorophenyl)methyl]propanamide
CID 46620393
6-[[methyl(pentyl)amino]methyl]-1,3-benzothiazol-2-amine
CID 65348699
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide
CID 75855709
N'-[(3,4-dichlorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 62591895
4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]aniline
CID 43458300
N-(6-amino-1,3-benzothiazol-2-yl)-2-[2-hydroxyethyl(methyl)amino]propanamide
CID 60960374
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 1252649
2-(5-amino-2-chlorophenyl)sulfanyl-N-ethylpropanamide
CID 79133360
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide
CID 67170691

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]propanamide?
The IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]propanamide (CID 69237126) is 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]propanamide.
What is the SMILES notation for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]propanamide?
The canonical SMILES for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]propanamide is CC(Sc1nc2ccc(N)cc2s1)C(=O)NCCCN(C)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]propanamide?
The InChIKey is MPPJHCWJEWTILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4OS2/c1-13(29-21-26-18-7-5-15(24)11-19(18)30-21)20(28)25-8-3-9-27(2)12-14-4-6-16(22)17(23)10-14/h4-7,10-11,13H,3,8-9,12,24H2,1-2H3,(H,25,28).
What are the key properties of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]propanamide?
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]propanamide has a molecular weight of 483.49 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]propanamide is sourced from PubChem (CID 69237126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).