4-(chloromethyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole

C10H16ClN3O2S2 — CID 62994658

IUPAC4-(chloromethyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
SMILESCS(=O)(=O)N1CCN(Cc2nc(CCl)cs2)CC1
InChIInChI=1S/C10H16ClN3O2S2/c1-18(15,16)14-4-2-13(3-5-14)7-10-12-9(6-11)8-17-10/h8H,2-7H2,1H3
InChIKeyJBNNHYVRFAHWDZ-UHFFFAOYSA-N
MW309.84 g/mol
LogP0.96
Rot. Bonds4

About 4-(chloromethyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole

4-(chloromethyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole (PubChem CID 62994658) has the molecular formula C10H16ClN3O2S2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
PubChem CID62994658
Molecular FormulaC10H16ClN3O2S2
Molecular Weight309.84 g/mol
Exact Mass309.04
IUPAC Name4-(chloromethyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
SMILESCS(=O)(=O)N1CCN(Cc2nc(CCl)cs2)CC1
InChIInChI=1S/C10H16ClN3O2S2/c1-18(15,16)14-4-2-13(3-5-14)7-10-12-9(6-11)8-17-10/h8H,2-7H2,1H3
InChIKeyJBNNHYVRFAHWDZ-UHFFFAOYSA-N
XLogP0.96
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 50.96
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

4-(chloromethyl)-2-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole
CID 43585535
4-(furan-2-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
CID 30463781
2-methyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole;hydrochloride
CID 90485341
4-(4-fluorophenyl)-2-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
CID 135092286
2-(4-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
CID 39721537
2-cyclopentyl-4-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
CID 165435501
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-(chloromethyl)-1,3-thiazole
CID 79943426
2-[1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]acetamide
CID 54989002
4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-ethylsulfonylthiomorpholine
CID 66378095
[2-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]methanamine
CID 82515423
2-ethyl-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
CID 31418875
3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]benzoic acid
CID 136550112

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole (CID 62994658) is 4-(chloromethyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole is CS(=O)(=O)N1CCN(Cc2nc(CCl)cs2)CC1.
What is the InChIKey of 4-(chloromethyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole?
The InChIKey is JBNNHYVRFAHWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O2S2/c1-18(15,16)14-4-2-13(3-5-14)7-10-12-9(6-11)8-17-10/h8H,2-7H2,1H3.
What are the key properties of 4-(chloromethyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole?
4-(chloromethyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole has a molecular weight of 309.84 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 62994658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).