N-[[1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrazol-4-yl]methyl]ethanamine

C15H18N4S — CID 104632133

IUPACN-[[1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(Cc2nc3ccccc3s2)nc1C
InChIInChI=1S/C15H18N4S/c1-3-16-8-12-9-19(18-11(12)2)10-15-17-13-6-4-5-7-14(13)20-15/h4-7,9,16H,3,8,10H2,1-2H3
InChIKeyCTOSQXGKBVUWRE-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.96
Rot. Bonds5

About N-[[1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrazol-4-yl]methyl]ethanamine

N-[[1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrazol-4-yl]methyl]ethanamine (PubChem CID 104632133) has the molecular formula C15H18N4S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-[[1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrazol-4-yl]methyl]ethanamine
PubChem CID104632133
Molecular FormulaC15H18N4S
Molecular Weight286.40 g/mol
Exact Mass286.13
IUPAC NameN-[[1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(Cc2nc3ccccc3s2)nc1C
InChIInChI=1S/C15H18N4S/c1-3-16-8-12-9-19(18-11(12)2)10-15-17-13-6-4-5-7-14(13)20-15/h4-7,9,16H,3,8,10H2,1-2H3
InChIKeyCTOSQXGKBVUWRE-UHFFFAOYSA-N
XLogP2.96
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(1,3-benzothiazol-2-ylmethyl)imidazol-4-yl]methyl]ethanamine
CID 106718699
N-[[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]methyl]propan-1-amine
CID 66193350
N-[[3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 82871442
N-[[3-methyl-1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]methyl]ethanamine
CID 112644558
N-[[3-(1,3-benzothiazol-2-ylmethyl)furan-2-yl]methyl]ethanamine
CID 106887601
[2-(1,3-benzothiazol-2-ylmethyl)indazol-5-yl]methanol
CID 51352254
methyl 1-(1,3-benzothiazol-2-ylmethyl)triazole-4-carboxylate
CID 103107574
N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]ethanamine
CID 104630931
N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide
CID 84598291
2-[(4-iodopyrazol-1-yl)methyl]-1,3-benzothiazole
CID 112692363
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethylphenyl)methanamine
CID 60669491
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-phenylpropan-1-amine
CID 19626564

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrazol-4-yl]methyl]ethanamine (CID 104632133) is N-[[1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrazol-4-yl]methyl]ethanamine is CCNCc1cn(Cc2nc3ccccc3s2)nc1C.
What is the InChIKey of N-[[1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrazol-4-yl]methyl]ethanamine?
The InChIKey is CTOSQXGKBVUWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S/c1-3-16-8-12-9-19(18-11(12)2)10-15-17-13-6-4-5-7-14(13)20-15/h4-7,9,16H,3,8,10H2,1-2H3.
What are the key properties of N-[[1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrazol-4-yl]methyl]ethanamine?
N-[[1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrazol-4-yl]methyl]ethanamine has a molecular weight of 286.40 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 104632133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).