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

C12H15N3S — CID 94450634

IUPAC2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole
SMILESC[C@H]1CN(c2nc3ccccc3s2)CCN1
InChIInChI=1S/C12H15N3S/c1-9-8-15(7-6-13-9)12-14-10-4-2-3-5-11(10)16-12/h2-5,9,13H,6-8H2,1H3/t9-/m0/s1
InChIKeyCHFQMXALCVBIIE-VIFPVBQESA-N
MW233.34 g/mol
LogP2.09
Rot. Bonds1

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

2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole (PubChem CID 94450634) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole
PubChem CID94450634
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole
SMILESC[C@H]1CN(c2nc3ccccc3s2)CCN1
InChIInChI=1S/C12H15N3S/c1-9-8-15(7-6-13-9)12-14-10-4-2-3-5-11(10)16-12/h2-5,9,13H,6-8H2,1H3/t9-/m0/s1
InChIKeyCHFQMXALCVBIIE-VIFPVBQESA-N
XLogP2.09
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-piperazin-1-yl-1,3-benzothiazole;hydrochloride
CID 45286058
2-(3-chloro-4-methylpiperidin-1-yl)-1,3-benzothiazole
CID 102960755
1-(1,3-benzothiazol-2-yl)-N,N-dimethylpyrrolidin-3-amine
CID 141142598
2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 65449041
1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 62068037
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole
CID 60916528
2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole
CID 129479789
2-[(6R)-1-(1,3-benzothiazol-2-yl)-1,4-diazepan-6-yl]acetic acid
CID 95557731
4-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
CID 56883812
1-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]ethanol
CID 133397784
1-(1,3-benzothiazol-2-yl)piperidine-3-carbaldehyde
CID 62664339
4-(1,3-benzothiazol-2-yl)-2-hydroxysulfanylmorpholine
CID 19364528

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole (CID 94450634) is 2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole is C[C@H]1CN(c2nc3ccccc3s2)CCN1.
What is the InChIKey of 2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole?
The InChIKey is CHFQMXALCVBIIE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15N3S/c1-9-8-15(7-6-13-9)12-14-10-4-2-3-5-11(10)16-12/h2-5,9,13H,6-8H2,1H3/t9-/m0/s1.
What are the key properties of 2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole?
2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole has a molecular weight of 233.34 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 94450634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).