4-chloro-5-(chloromethyl)-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole

C11H17Cl2N3S — CID 80688419

IUPAC4-chloro-5-(chloromethyl)-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole
SMILESCN1CCN(c2nc(Cl)c(CCl)s2)CC1(C)C
InChIInChI=1S/C11H17Cl2N3S/c1-11(2)7-16(5-4-15(11)3)10-14-9(13)8(6-12)17-10/h4-7H2,1-3H3
InChIKeyPHLWOYNUGOCXJS-UHFFFAOYSA-N
MW294.25 g/mol
LogP3.07
Rot. Bonds2

About 4-chloro-5-(chloromethyl)-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole

4-chloro-5-(chloromethyl)-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole (PubChem CID 80688419) has the molecular formula C11H17Cl2N3S and a molecular weight of 294.25 g/mol. Its IUPAC name is 4-chloro-5-(chloromethyl)-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-chloro-5-(chloromethyl)-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole
PubChem CID80688419
Molecular FormulaC11H17Cl2N3S
Molecular Weight294.25 g/mol
Exact Mass293.05
IUPAC Name4-chloro-5-(chloromethyl)-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole
SMILESCN1CCN(c2nc(Cl)c(CCl)s2)CC1(C)C
InChIInChI=1S/C11H17Cl2N3S/c1-11(2)7-16(5-4-15(11)3)10-14-9(13)8(6-12)17-10/h4-7H2,1-3H3
InChIKeyPHLWOYNUGOCXJS-UHFFFAOYSA-N
XLogP3.07
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-5-(chloromethyl)-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole?
The IUPAC name of 4-chloro-5-(chloromethyl)-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole (CID 80688419) is 4-chloro-5-(chloromethyl)-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole.
What is the SMILES notation for 4-chloro-5-(chloromethyl)-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole?
The canonical SMILES for 4-chloro-5-(chloromethyl)-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole is CN1CCN(c2nc(Cl)c(CCl)s2)CC1(C)C.
What is the InChIKey of 4-chloro-5-(chloromethyl)-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole?
The InChIKey is PHLWOYNUGOCXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17Cl2N3S/c1-11(2)7-16(5-4-15(11)3)10-14-9(13)8(6-12)17-10/h4-7H2,1-3H3.
What are the key properties of 4-chloro-5-(chloromethyl)-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole?
4-chloro-5-(chloromethyl)-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole has a molecular weight of 294.25 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(chloromethyl)-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole is sourced from PubChem (CID 80688419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).