N-[[3-(1,3-benzothiazol-2-ylmethyl)-2-methylimidazol-4-yl]methyl]propan-2-amine

C16H20N4S — CID 104632164

IUPACN-[[3-(1,3-benzothiazol-2-ylmethyl)-2-methylimidazol-4-yl]methyl]propan-2-amine
SMILESCc1ncc(CNC(C)C)n1Cc1nc2ccccc2s1
InChIInChI=1S/C16H20N4S/c1-11(2)17-8-13-9-18-12(3)20(13)10-16-19-14-6-4-5-7-15(14)21-16/h4-7,9,11,17H,8,10H2,1-3H3
InChIKeyNDPPCEUXHXBVRI-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.35
Rot. Bonds5

About N-[[3-(1,3-benzothiazol-2-ylmethyl)-2-methylimidazol-4-yl]methyl]propan-2-amine

N-[[3-(1,3-benzothiazol-2-ylmethyl)-2-methylimidazol-4-yl]methyl]propan-2-amine (PubChem CID 104632164) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is N-[[3-(1,3-benzothiazol-2-ylmethyl)-2-methylimidazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(1,3-benzothiazol-2-ylmethyl)-2-methylimidazol-4-yl]methyl]propan-2-amine
PubChem CID104632164
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC NameN-[[3-(1,3-benzothiazol-2-ylmethyl)-2-methylimidazol-4-yl]methyl]propan-2-amine
SMILESCc1ncc(CNC(C)C)n1Cc1nc2ccccc2s1
InChIInChI=1S/C16H20N4S/c1-11(2)17-8-13-9-18-12(3)20(13)10-16-19-14-6-4-5-7-15(14)21-16/h4-7,9,11,17H,8,10H2,1-3H3
InChIKeyNDPPCEUXHXBVRI-UHFFFAOYSA-N
XLogP3.35
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-N-(1,3-benzothiazol-2-ylmethyl)-3-(4-methylpyrazol-1-yl)butan-2-amine
CID 95759659
N-[[2-methyl-3-(2-phenylethyl)imidazol-4-yl]methyl]propan-2-amine
CID 65172221
N-[[3-[(2,3-dichlorophenyl)methyl]-2-methylimidazol-4-yl]methyl]propan-2-amine
CID 107310259
N-(1,3-benzothiazol-2-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 60730154
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 28665251
N-(1,3-benzothiazol-2-ylmethyl)-1-cyclopentylethanamine
CID 62632788
N-(1,3-benzothiazol-2-ylmethyl)-1-(3-methylpyrazin-2-yl)ethanamine
CID 102613282
N-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine
CID 43204584
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-1-phenylpropan-1-amine
CID 43226409
N-(1,3-benzothiazol-2-ylmethyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
CID 79242623
2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-N-propan-2-ylbutan-1-amine
CID 104631808
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethanamine
CID 43109519

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzothiazol-2-ylmethyl)-2-methylimidazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(1,3-benzothiazol-2-ylmethyl)-2-methylimidazol-4-yl]methyl]propan-2-amine (CID 104632164) is N-[[3-(1,3-benzothiazol-2-ylmethyl)-2-methylimidazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(1,3-benzothiazol-2-ylmethyl)-2-methylimidazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(1,3-benzothiazol-2-ylmethyl)-2-methylimidazol-4-yl]methyl]propan-2-amine is Cc1ncc(CNC(C)C)n1Cc1nc2ccccc2s1.
What is the InChIKey of N-[[3-(1,3-benzothiazol-2-ylmethyl)-2-methylimidazol-4-yl]methyl]propan-2-amine?
The InChIKey is NDPPCEUXHXBVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-11(2)17-8-13-9-18-12(3)20(13)10-16-19-14-6-4-5-7-15(14)21-16/h4-7,9,11,17H,8,10H2,1-3H3.
What are the key properties of N-[[3-(1,3-benzothiazol-2-ylmethyl)-2-methylimidazol-4-yl]methyl]propan-2-amine?
N-[[3-(1,3-benzothiazol-2-ylmethyl)-2-methylimidazol-4-yl]methyl]propan-2-amine has a molecular weight of 300.43 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzothiazol-2-ylmethyl)-2-methylimidazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 104632164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).