2-[4-[4-(chloromethyl)-3-pyridinyl]piperazin-1-yl]-1,3-thiazole

C13H15ClN4S — CID 105067252

IUPAC2-[4-[4-(chloromethyl)-3-pyridinyl]piperazin-1-yl]-1,3-thiazole
SMILESClCc1ccncc1N1CCN(c2nccs2)CC1
InChIInChI=1S/C13H15ClN4S/c14-9-11-1-2-15-10-12(11)17-4-6-18(7-5-17)13-16-3-8-19-13/h1-3,8,10H,4-7,9H2
InChIKeyQWETZNQMSDKYNY-UHFFFAOYSA-N
MW294.81 g/mol
LogP2.60
Rot. Bonds3

About 2-[4-[4-(chloromethyl)-3-pyridinyl]piperazin-1-yl]-1,3-thiazole

2-[4-[4-(chloromethyl)-3-pyridinyl]piperazin-1-yl]-1,3-thiazole (PubChem CID 105067252) has the molecular formula C13H15ClN4S and a molecular weight of 294.81 g/mol. Its IUPAC name is 2-[4-[4-(chloromethyl)-3-pyridinyl]piperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[4-(chloromethyl)-3-pyridinyl]piperazin-1-yl]-1,3-thiazole
PubChem CID105067252
Molecular FormulaC13H15ClN4S
Molecular Weight294.81 g/mol
Exact Mass294.07
IUPAC Name2-[4-[4-(chloromethyl)-3-pyridinyl]piperazin-1-yl]-1,3-thiazole
SMILESClCc1ccncc1N1CCN(c2nccs2)CC1
InChIInChI=1S/C13H15ClN4S/c14-9-11-1-2-15-10-12(11)17-4-6-18(7-5-17)13-16-3-8-19-13/h1-3,8,10H,4-7,9H2
InChIKeyQWETZNQMSDKYNY-UHFFFAOYSA-N
XLogP2.60
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-[3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-4-pyridinyl]methanamine
CID 105072686
N-[[3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-4-pyridinyl]methyl]ethanamine
CID 105072687
1-[4-(chloromethyl)-3-pyridinyl]-4-(4-fluorophenyl)piperazine
CID 105067256
1-benzyl-4-[4-(chloromethyl)-3-pyridinyl]piperazine
CID 105067248
2-[4-[6-(chloromethyl)pyridazin-3-yl]piperazin-1-yl]-1,3-thiazole
CID 61256786
2-[4-[2-(bromomethyl)-5-chlorophenyl]piperazin-1-yl]-1,3-thiazole
CID 107079219
2-[4-(3-chloropropyl)piperazin-1-yl]-1,3-thiazole
CID 15743929
4-chloro-5-(chloromethyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole
CID 80687206
actinium;[4-(chloromethyl)phenyl]methylazanide;[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]methylazanide
CID 158755114
2-[4-[(E)-3-chloroprop-2-enyl]piperazin-1-yl]-1,3-thiazole
CID 134001056
[5-bromo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]methanamine
CID 114889471
[2-bromo-3-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]methanamine
CID 107532169

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(chloromethyl)-3-pyridinyl]piperazin-1-yl]-1,3-thiazole?
The IUPAC name of 2-[4-[4-(chloromethyl)-3-pyridinyl]piperazin-1-yl]-1,3-thiazole (CID 105067252) is 2-[4-[4-(chloromethyl)-3-pyridinyl]piperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[4-[4-(chloromethyl)-3-pyridinyl]piperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[4-[4-(chloromethyl)-3-pyridinyl]piperazin-1-yl]-1,3-thiazole is ClCc1ccncc1N1CCN(c2nccs2)CC1.
What is the InChIKey of 2-[4-[4-(chloromethyl)-3-pyridinyl]piperazin-1-yl]-1,3-thiazole?
The InChIKey is QWETZNQMSDKYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4S/c14-9-11-1-2-15-10-12(11)17-4-6-18(7-5-17)13-16-3-8-19-13/h1-3,8,10H,4-7,9H2.
What are the key properties of 2-[4-[4-(chloromethyl)-3-pyridinyl]piperazin-1-yl]-1,3-thiazole?
2-[4-[4-(chloromethyl)-3-pyridinyl]piperazin-1-yl]-1,3-thiazole has a molecular weight of 294.81 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(chloromethyl)-3-pyridinyl]piperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 105067252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).