N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylimidazol-1-yl)butan-1-amine

C17H22N4S — CID 97232749

IUPACN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylimidazol-1-yl)butan-1-amine
SMILESCc1nccn1CCCCN[C@H](C)c1nc2ccccc2s1
InChIInChI=1S/C17H22N4S/c1-13(17-20-15-7-3-4-8-16(15)22-17)18-9-5-6-11-21-12-10-19-14(21)2/h3-4,7-8,10,12-13,18H,5-6,9,11H2,1-2H3/t13-/m1/s1
InChIKeyKQFMKISPPPKERI-CYBMUJFWSA-N
MW314.46 g/mol
LogP3.93
Rot. Bonds7

About N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylimidazol-1-yl)butan-1-amine

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylimidazol-1-yl)butan-1-amine (PubChem CID 97232749) has the molecular formula C17H22N4S and a molecular weight of 314.46 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylimidazol-1-yl)butan-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylimidazol-1-yl)butan-1-amine
PubChem CID97232749
Molecular FormulaC17H22N4S
Molecular Weight314.46 g/mol
Exact Mass314.16
IUPAC NameN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylimidazol-1-yl)butan-1-amine
SMILESCc1nccn1CCCCN[C@H](C)c1nc2ccccc2s1
InChIInChI=1S/C17H22N4S/c1-13(17-20-15-7-3-4-8-16(15)22-17)18-9-5-6-11-21-12-10-19-14(21)2/h3-4,7-8,10,12-13,18H,5-6,9,11H2,1-2H3/t13-/m1/s1
InChIKeyKQFMKISPPPKERI-CYBMUJFWSA-N
XLogP3.93
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrazol-1-ylpropan-1-amine
CID 115708583
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 43181788
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 43179013
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfinylpropan-1-amine
CID 113261728
1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 60672734
1-(1,3-benzothiazol-2-yl)-N-[2-(2-methylpropoxy)ethyl]ethanamine
CID 115713749
1-(1,3-benzothiazol-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]ethanamine
CID 62846238
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 62041087
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)-2-methylpropanamide
CID 46957176
1-(1,3-benzothiazol-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]piperidine-4-carboxamide
CID 90609276
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N'-benzyl-N'-methylpropane-1,3-diamine
CID 113219610
1-(1,3-benzothiazol-2-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 103777122

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylimidazol-1-yl)butan-1-amine?
The IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylimidazol-1-yl)butan-1-amine (CID 97232749) is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylimidazol-1-yl)butan-1-amine.
What is the SMILES notation for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylimidazol-1-yl)butan-1-amine?
The canonical SMILES for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylimidazol-1-yl)butan-1-amine is Cc1nccn1CCCCN[C@H](C)c1nc2ccccc2s1.
What is the InChIKey of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylimidazol-1-yl)butan-1-amine?
The InChIKey is KQFMKISPPPKERI-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N4S/c1-13(17-20-15-7-3-4-8-16(15)22-17)18-9-5-6-11-21-12-10-19-14(21)2/h3-4,7-8,10,12-13,18H,5-6,9,11H2,1-2H3/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylimidazol-1-yl)butan-1-amine?
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylimidazol-1-yl)butan-1-amine has a molecular weight of 314.46 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylimidazol-1-yl)butan-1-amine is sourced from PubChem (CID 97232749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).