4-(chloromethyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazole

C14H13Cl2F3N4S — CID 2773803

IUPAC4-(chloromethyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazole
SMILESFC(F)(F)c1cnc(N2CCN(c3nc(CCl)cs3)CC2)c(Cl)c1
InChIInChI=1S/C14H13Cl2F3N4S/c15-6-10-8-24-13(21-10)23-3-1-22(2-4-23)12-11(16)5-9(7-20-12)14(17,18)19/h5,7-8H,1-4,6H2
InChIKeyGKWGVZNBWRMUBE-UHFFFAOYSA-N
MW397.25 g/mol
LogP4.28
Rot. Bonds3

About 4-(chloromethyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazole

4-(chloromethyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazole (PubChem CID 2773803) has the molecular formula C14H13Cl2F3N4S and a molecular weight of 397.25 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazole
PubChem CID2773803
Molecular FormulaC14H13Cl2F3N4S
Molecular Weight397.25 g/mol
Exact Mass396.02
IUPAC Name4-(chloromethyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazole
SMILESFC(F)(F)c1cnc(N2CCN(c3nc(CCl)cs3)CC2)c(Cl)c1
InChIInChI=1S/C14H13Cl2F3N4S/c15-6-10-8-24-13(21-10)23-3-1-22(2-4-23)12-11(16)5-9(7-20-12)14(17,18)19/h5,7-8H,1-4,6H2
InChIKeyGKWGVZNBWRMUBE-UHFFFAOYSA-N
XLogP4.28
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.25
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazole (CID 2773803) is 4-(chloromethyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazole is FC(F)(F)c1cnc(N2CCN(c3nc(CCl)cs3)CC2)c(Cl)c1.
What is the InChIKey of 4-(chloromethyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazole?
The InChIKey is GKWGVZNBWRMUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2F3N4S/c15-6-10-8-24-13(21-10)23-3-1-22(2-4-23)12-11(16)5-9(7-20-12)14(17,18)19/h5,7-8H,1-4,6H2.
What are the key properties of 4-(chloromethyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazole?
4-(chloromethyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazole has a molecular weight of 397.25 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 2773803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).