2-methyl-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole

C14H19N3S — CID 120845855

IUPAC2-methyl-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole
SMILESCc1nc2ccc(CN3CCN[C@@H](C)C3)cc2s1
InChIInChI=1S/C14H19N3S/c1-10-8-17(6-5-15-10)9-12-3-4-13-14(7-12)18-11(2)16-13/h3-4,7,10,15H,5-6,8-9H2,1-2H3/t10-/m0/s1
InChIKeyPNNYPSYTCRFSIA-JTQLQIEISA-N
MW261.39 g/mol
LogP2.40
Rot. Bonds2

About 2-methyl-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole

2-methyl-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole (PubChem CID 120845855) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2-methyl-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-methyl-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole
PubChem CID120845855
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name2-methyl-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole
SMILESCc1nc2ccc(CN3CCN[C@@H](C)C3)cc2s1
InChIInChI=1S/C14H19N3S/c1-10-8-17(6-5-15-10)9-12-3-4-13-14(7-12)18-11(2)16-13/h3-4,7,10,15H,5-6,8-9H2,1-2H3/t10-/m0/s1
InChIKeyPNNYPSYTCRFSIA-JTQLQIEISA-N
XLogP2.40
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-6-[(3-methylpiperazin-1-yl)methyl]quinoline
CID 105379000
6-[(2,3-dimethylpiperazin-1-yl)methyl]-2-methyl-1,3-benzothiazole;hydrochloride
CID 120843286
(3S)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120836368
(3R)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidin-3-amine
CID 120845998
4-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120908997
6-fluoro-2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 120840187
N-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidin-3-amine
CID 120838011
6-[[(3S)-3-methylpiperazin-1-yl]methyl]quinoline
CID 103885682
6-fluoro-2-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole;hydrochloride
CID 120845803
3-methyl-1-[(3-methylphenyl)methyl]piperazine
CID 64834386
ethane;4-[(2-methyl-1,3-benzothiazol-6-yl)methyl]morpholine
CID 145100782
2-methyl-6-(pyrazolidin-1-ylmethyl)-1,3-benzothiazole
CID 170326044

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole?
The IUPAC name of 2-methyl-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole (CID 120845855) is 2-methyl-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-methyl-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-methyl-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole is Cc1nc2ccc(CN3CCN[C@@H](C)C3)cc2s1.
What is the InChIKey of 2-methyl-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole?
The InChIKey is PNNYPSYTCRFSIA-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19N3S/c1-10-8-17(6-5-15-10)9-12-3-4-13-14(7-12)18-11(2)16-13/h3-4,7,10,15H,5-6,8-9H2,1-2H3/t10-/m0/s1.
What are the key properties of 2-methyl-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole?
2-methyl-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole has a molecular weight of 261.39 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 120845855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).