4-[[2-[1-amino-2-[3-(1-amino-2-methylprop-1-enyl)phenyl]ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]butanamide;benzenethiol

C30H38N4O2S2 — CID 168913194

IUPAC4-[[2-[1-amino-2-[3-(1-amino-2-methylprop-1-enyl)phenyl]ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]butanamide;benzenethiol
SMILESCC(C)=C(N)c1cccc(CC(N)C2Sc3cc(OCCCC(N)=O)ccc3N2C)c1.Sc1ccccc1
InChIInChI=1S/C24H32N4O2S.C6H6S/c1-15(2)23(27)17-7-4-6-16(12-17)13-19(25)24-28(3)20-10-9-18(14-21(20)31-24)30-11-5-8-22(26)29;7-6-4-2-1-3-5-6/h4,6-7,9-10,12,14,19,24H,5,8,11,13,25,27H2,1-3H3,(H2,26,29);1-5,7H
InChIKeyXQAMEIIHZLOWAY-UHFFFAOYSA-N
MW550.79 g/mol
LogP5.45
Rot. Bonds9

About 4-[[2-[1-amino-2-[3-(1-amino-2-methylprop-1-enyl)phenyl]ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]butanamide;benzenethiol

4-[[2-[1-amino-2-[3-(1-amino-2-methylprop-1-enyl)phenyl]ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]butanamide;benzenethiol (PubChem CID 168913194) has the molecular formula C30H38N4O2S2 and a molecular weight of 550.79 g/mol. Its IUPAC name is 4-[[2-[1-amino-2-[3-(1-amino-2-methylprop-1-enyl)phenyl]ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]butanamide;benzenethiol.

Molecular Properties

Compound Name4-[[2-[1-amino-2-[3-(1-amino-2-methylprop-1-enyl)phenyl]ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]butanamide;benzenethiol
PubChem CID168913194
Molecular FormulaC30H38N4O2S2
Molecular Weight550.79 g/mol
Exact Mass550.24
IUPAC Name4-[[2-[1-amino-2-[3-(1-amino-2-methylprop-1-enyl)phenyl]ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]butanamide;benzenethiol
SMILESCC(C)=C(N)c1cccc(CC(N)C2Sc3cc(OCCCC(N)=O)ccc3N2C)c1.Sc1ccccc1
InChIInChI=1S/C24H32N4O2S.C6H6S/c1-15(2)23(27)17-7-4-6-16(12-17)13-19(25)24-28(3)20-10-9-18(14-21(20)31-24)30-11-5-8-22(26)29;7-6-4-2-1-3-5-6/h4,6-7,9-10,12,14,19,24H,5,8,11,13,25,27H2,1-3H3,(H2,26,29);1-5,7H
InChIKeyXQAMEIIHZLOWAY-UHFFFAOYSA-N
XLogP5.45
TPSA107.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.79
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazol-3-yl]propan-1-one
CID 13335932
3-[6-ethoxy-2-[[4-(1-phenylpropan-2-ylamino)phenyl]diazenyl]-2H-1,3-benzothiazol-3-yl]propanamide;hydrochloride
CID 170841070
4-[2-(3-acetyl-2H-1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)butan-1-one
CID 13335902
3-[bis[4-(dimethylamino)phenyl]methyl]-6-ethoxy-2H-1,3-benzothiazol-2-amine
CID 56978102
2-[6-[[3-[(4-Phenylpiperazin-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 138648826
1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;4-(aminomethyl)benzenethiol;formamide
CID 168913159
3-[2-amino-2-[3-methyl-6-(2-methylpropoxy)-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol
CID 168913175
1-[3-[2-[6-(3-aminopropoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine
CID 168913210
1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(4-sulfanylphenyl)acetamide
CID 168913239
1-[3-[2-amino-2-[6-(3-aminopropoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]phenyl]-2-methylprop-1-en-1-amine;benzenethiol
CID 168913270
3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide;4-amino-N-(3-sulfanylphenyl)butanamide
CID 168913315
1-[3-[2-[6-(2-methoxyethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine
CID 168913325

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-amino-2-[3-(1-amino-2-methylprop-1-enyl)phenyl]ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]butanamide;benzenethiol?
The IUPAC name of 4-[[2-[1-amino-2-[3-(1-amino-2-methylprop-1-enyl)phenyl]ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]butanamide;benzenethiol (CID 168913194) is 4-[[2-[1-amino-2-[3-(1-amino-2-methylprop-1-enyl)phenyl]ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]butanamide;benzenethiol.
What is the SMILES notation for 4-[[2-[1-amino-2-[3-(1-amino-2-methylprop-1-enyl)phenyl]ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]butanamide;benzenethiol?
The canonical SMILES for 4-[[2-[1-amino-2-[3-(1-amino-2-methylprop-1-enyl)phenyl]ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]butanamide;benzenethiol is CC(C)=C(N)c1cccc(CC(N)C2Sc3cc(OCCCC(N)=O)ccc3N2C)c1.Sc1ccccc1.
What is the InChIKey of 4-[[2-[1-amino-2-[3-(1-amino-2-methylprop-1-enyl)phenyl]ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]butanamide;benzenethiol?
The InChIKey is XQAMEIIHZLOWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2S.C6H6S/c1-15(2)23(27)17-7-4-6-16(12-17)13-19(25)24-28(3)20-10-9-18(14-21(20)31-24)30-11-5-8-22(26)29;7-6-4-2-1-3-5-6/h4,6-7,9-10,12,14,19,24H,5,8,11,13,25,27H2,1-3H3,(H2,26,29);1-5,7H.
What are the key properties of 4-[[2-[1-amino-2-[3-(1-amino-2-methylprop-1-enyl)phenyl]ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]butanamide;benzenethiol?
4-[[2-[1-amino-2-[3-(1-amino-2-methylprop-1-enyl)phenyl]ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]butanamide;benzenethiol has a molecular weight of 550.79 g/mol, XLogP of 5.45, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-amino-2-[3-(1-amino-2-methylprop-1-enyl)phenyl]ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]butanamide;benzenethiol is sourced from PubChem (CID 168913194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).