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

C12H20ClN3S — CID 43585535

IUPAC4-(chloromethyl)-2-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole
SMILESCC(C)N1CCN(Cc2nc(CCl)cs2)CC1
InChIInChI=1S/C12H20ClN3S/c1-10(2)16-5-3-15(4-6-16)8-12-14-11(7-13)9-17-12/h9-10H,3-8H2,1-2H3
InChIKeySYHRWBJAQJWOMV-UHFFFAOYSA-N
MW273.83 g/mol
LogP2.41
Rot. Bonds4

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

4-(chloromethyl)-2-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole (PubChem CID 43585535) has the molecular formula C12H20ClN3S and a molecular weight of 273.83 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole
PubChem CID43585535
Molecular FormulaC12H20ClN3S
Molecular Weight273.83 g/mol
Exact Mass273.11
IUPAC Name4-(chloromethyl)-2-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole
SMILESCC(C)N1CCN(Cc2nc(CCl)cs2)CC1
InChIInChI=1S/C12H20ClN3S/c1-10(2)16-5-3-15(4-6-16)8-12-14-11(7-13)9-17-12/h9-10H,3-8H2,1-2H3
InChIKeySYHRWBJAQJWOMV-UHFFFAOYSA-N
XLogP2.41
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.83
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]methanamine
CID 62433618
4-(chloromethyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
CID 62994658
2-[4-(4-butan-2-ylpiperazin-1-yl)butyl]-4-(chloromethyl)-1,3-thiazole
CID 62774435
[2-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]methanamine
CID 82515423
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-(chloromethyl)-1,3-thiazole
CID 79943426
4-(bromomethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole
CID 82515456
2-[1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]acetamide
CID 54989002
1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylimidazol-2-one
CID 80581389
1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]piperidin-3-ol
CID 61435144
4-(chloromethyl)-2-[3-(4-propylpiperazin-1-yl)propyl]-1,3-thiazole
CID 43320470
2-[4-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-1-yl]ethanol
CID 107224024
2-[2-(4-tert-butylpiperazin-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole
CID 61433252

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole (CID 43585535) is 4-(chloromethyl)-2-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole is CC(C)N1CCN(Cc2nc(CCl)cs2)CC1.
What is the InChIKey of 4-(chloromethyl)-2-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole?
The InChIKey is SYHRWBJAQJWOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3S/c1-10(2)16-5-3-15(4-6-16)8-12-14-11(7-13)9-17-12/h9-10H,3-8H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole?
4-(chloromethyl)-2-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole has a molecular weight of 273.83 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 43585535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).