2-[(3-chlorophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole

C18H18ClN3S — CID 3762968

IUPAC2-[(3-chlorophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole
SMILESClc1cccc(C(c2nc3ccccc3s2)N2CCNCC2)c1
InChIInChI=1S/C18H18ClN3S/c19-14-5-3-4-13(12-14)17(22-10-8-20-9-11-22)18-21-15-6-1-2-7-16(15)23-18/h1-7,12,17,20H,8-11H2
InChIKeySIADXUUDOGCHDT-UHFFFAOYSA-N
MW343.88 g/mol
LogP3.94
Rot. Bonds3

About 2-[(3-chlorophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole

2-[(3-chlorophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole (PubChem CID 3762968) has the molecular formula C18H18ClN3S and a molecular weight of 343.88 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3-chlorophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole
PubChem CID3762968
Molecular FormulaC18H18ClN3S
Molecular Weight343.88 g/mol
Exact Mass343.09
IUPAC Name2-[(3-chlorophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole
SMILESClc1cccc(C(c2nc3ccccc3s2)N2CCNCC2)c1
InChIInChI=1S/C18H18ClN3S/c19-14-5-3-4-13(12-14)17(22-10-8-20-9-11-22)18-21-15-6-1-2-7-16(15)23-18/h1-7,12,17,20H,8-11H2
InChIKeySIADXUUDOGCHDT-UHFFFAOYSA-N
XLogP3.94
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole
CID 4563390
2-[(4-ethylphenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole
CID 3458423
1-[(3-chlorophenyl)-naphthalen-2-ylmethyl]piperazine
CID 4601927
2-[(5-chloro-2-methoxyphenyl)-(1,4-diazepan-1-yl)methyl]-1,3-benzothiazole
CID 5165093
1-[(3-chlorophenyl)-pyridin-3-ylmethyl]piperazine
CID 3810529
1-[(3-chlorophenyl)-(4-phenylphenyl)methyl]-1,4-diazepane
CID 3829385
1-[(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
CID 4296958
1-[(3-chlorophenyl)-(3,5-dimethylphenyl)methyl]-1,4-diazepane
CID 4615569
2-[1,4-diazepan-1-yl-(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazole
CID 3804050
1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]-1,4-diazepane
CID 3791498
6-[(3-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline
CID 5238042
1-[(1R)-1-(3-chlorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171286243

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole?
The IUPAC name of 2-[(3-chlorophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole (CID 3762968) is 2-[(3-chlorophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(3-chlorophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(3-chlorophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole is Clc1cccc(C(c2nc3ccccc3s2)N2CCNCC2)c1.
What is the InChIKey of 2-[(3-chlorophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole?
The InChIKey is SIADXUUDOGCHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3S/c19-14-5-3-4-13(12-14)17(22-10-8-20-9-11-22)18-21-15-6-1-2-7-16(15)23-18/h1-7,12,17,20H,8-11H2.
What are the key properties of 2-[(3-chlorophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole?
2-[(3-chlorophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole has a molecular weight of 343.88 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole is sourced from PubChem (CID 3762968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).