4-[(4-benzylpiperazin-1-yl)methyl]-5-chlorothiadiazole

C14H17ClN4S — CID 43407815

IUPAC4-[(4-benzylpiperazin-1-yl)methyl]-5-chlorothiadiazole
SMILESClc1snnc1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C14H17ClN4S/c15-14-13(16-17-20-14)11-19-8-6-18(7-9-19)10-12-4-2-1-3-5-12/h1-5H,6-11H2
InChIKeyOWVDKXMWZGLTHL-UHFFFAOYSA-N
MW308.84 g/mol
LogP2.51
Rot. Bonds4

About 4-[(4-benzylpiperazin-1-yl)methyl]-5-chlorothiadiazole

4-[(4-benzylpiperazin-1-yl)methyl]-5-chlorothiadiazole (PubChem CID 43407815) has the molecular formula C14H17ClN4S and a molecular weight of 308.84 g/mol. Its IUPAC name is 4-[(4-benzylpiperazin-1-yl)methyl]-5-chlorothiadiazole.

Molecular Properties

Compound Name4-[(4-benzylpiperazin-1-yl)methyl]-5-chlorothiadiazole
PubChem CID43407815
Molecular FormulaC14H17ClN4S
Molecular Weight308.84 g/mol
Exact Mass308.09
IUPAC Name4-[(4-benzylpiperazin-1-yl)methyl]-5-chlorothiadiazole
SMILESClc1snnc1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C14H17ClN4S/c15-14-13(16-17-20-14)11-19-8-6-18(7-9-19)10-12-4-2-1-3-5-12/h1-5H,6-11H2
InChIKeyOWVDKXMWZGLTHL-UHFFFAOYSA-N
XLogP2.51
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.84
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]propan-2-amine
CID 43408641
1-(3-chlorophenyl)-N-[(5-chlorothiadiazol-4-yl)methyl]-N-methylmethanamine
CID 47013665
4-[[(5-Chlorothiadiazol-4-yl)methyl-propylamino]methyl]benzonitrile
CID 47039000
4-[1-[(5-Chlorothiadiazol-4-yl)methyl-ethylamino]ethyl]benzonitrile
CID 51091044
4-[[(5-Chlorothiadiazol-4-yl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 51098705
N-[(3-chlorophenyl)methyl]-N-[(5-chlorothiadiazol-4-yl)methyl]propan-2-amine
CID 52274516
5-Chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole
CID 51075593
N-[(5-chlorothiadiazol-4-yl)methyl]-2,2,2-trifluoro-N-methyl-1-phenylethanamine
CID 53601427
5-chloro-4-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)methyl]thiadiazole
CID 24657280
4-[[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-chlorothiadiazole
CID 39975556
N-[(5-chlorothiadiazol-4-yl)methyl]-1-(3-fluorophenyl)-N-methylmethanamine
CID 43408737
N-[(5-chlorothiadiazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]cyclopropanamine
CID 45799075

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzylpiperazin-1-yl)methyl]-5-chlorothiadiazole?
The IUPAC name of 4-[(4-benzylpiperazin-1-yl)methyl]-5-chlorothiadiazole (CID 43407815) is 4-[(4-benzylpiperazin-1-yl)methyl]-5-chlorothiadiazole.
What is the SMILES notation for 4-[(4-benzylpiperazin-1-yl)methyl]-5-chlorothiadiazole?
The canonical SMILES for 4-[(4-benzylpiperazin-1-yl)methyl]-5-chlorothiadiazole is Clc1snnc1CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-[(4-benzylpiperazin-1-yl)methyl]-5-chlorothiadiazole?
The InChIKey is OWVDKXMWZGLTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4S/c15-14-13(16-17-20-14)11-19-8-6-18(7-9-19)10-12-4-2-1-3-5-12/h1-5H,6-11H2.
What are the key properties of 4-[(4-benzylpiperazin-1-yl)methyl]-5-chlorothiadiazole?
4-[(4-benzylpiperazin-1-yl)methyl]-5-chlorothiadiazole has a molecular weight of 308.84 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzylpiperazin-1-yl)methyl]-5-chlorothiadiazole is sourced from PubChem (CID 43407815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).