1-[2-(1,3-benzothiazol-2-ylmethyl)pyrazol-3-yl]-N-methylmethanamine

C13H14N4S — CID 104632145

IUPAC1-[2-(1,3-benzothiazol-2-ylmethyl)pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1ccnn1Cc1nc2ccccc2s1
InChIInChI=1S/C13H14N4S/c1-14-8-10-6-7-15-17(10)9-13-16-11-4-2-3-5-12(11)18-13/h2-7,14H,8-9H2,1H3
InChIKeyMGMDHOSDKFVJGP-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.26
Rot. Bonds4

About 1-[2-(1,3-benzothiazol-2-ylmethyl)pyrazol-3-yl]-N-methylmethanamine

1-[2-(1,3-benzothiazol-2-ylmethyl)pyrazol-3-yl]-N-methylmethanamine (PubChem CID 104632145) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-ylmethyl)pyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-ylmethyl)pyrazol-3-yl]-N-methylmethanamine
PubChem CID104632145
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name1-[2-(1,3-benzothiazol-2-ylmethyl)pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1ccnn1Cc1nc2ccccc2s1
InChIInChI=1S/C13H14N4S/c1-14-8-10-6-7-15-17(10)9-13-16-11-4-2-3-5-12(11)18-13/h2-7,14H,8-9H2,1H3
InChIKeyMGMDHOSDKFVJGP-UHFFFAOYSA-N
XLogP2.26
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3-benzothiazol-2-ylmethyl)thiophen-2-yl]-N-methylmethanamine
CID 79818826
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-N-methylmethanamine
CID 63249392
2-[(5-tert-butyltetrazol-1-yl)methyl]-1,3-benzothiazole
CID 47770852
2-(1,3-benzothiazol-2-ylmethyl)-5-(propylamino)pyridazin-3-one
CID 103220168
N-(1,3-benzothiazol-2-ylmethyl)pyrrol-1-amine
CID 79100724
N-(1,3-benzothiazol-2-ylmethyl)-1-(4,5-dimethylthiophen-2-yl)methanamine
CID 65243812
N-[[3-(1,3-benzothiazol-2-ylmethyl)-2-methylimidazol-4-yl]methyl]propan-2-amine
CID 104632164
2-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-benzothiazole
CID 17481056
2-[5-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrazol-1-yl]ethanol
CID 51104601
2-(1,3-benzothiazol-2-ylmethyl)-6-phenylpyridazin-3-one
CID 47060976
N-(1,3-benzothiazol-2-ylmethyl)methanesulfonamide
CID 60681450

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-ylmethyl)pyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-ylmethyl)pyrazol-3-yl]-N-methylmethanamine (CID 104632145) is 1-[2-(1,3-benzothiazol-2-ylmethyl)pyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-ylmethyl)pyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-ylmethyl)pyrazol-3-yl]-N-methylmethanamine is CNCc1ccnn1Cc1nc2ccccc2s1.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-ylmethyl)pyrazol-3-yl]-N-methylmethanamine?
The InChIKey is MGMDHOSDKFVJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-14-8-10-6-7-15-17(10)9-13-16-11-4-2-3-5-12(11)18-13/h2-7,14H,8-9H2,1H3.
What are the key properties of 1-[2-(1,3-benzothiazol-2-ylmethyl)pyrazol-3-yl]-N-methylmethanamine?
1-[2-(1,3-benzothiazol-2-ylmethyl)pyrazol-3-yl]-N-methylmethanamine has a molecular weight of 258.35 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-ylmethyl)pyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 104632145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).