2-[4-(4-butan-2-ylpiperazin-1-yl)butyl]-4-(chloromethyl)-1,3-thiazole

C16H28ClN3S — CID 62774435

IUPAC2-[4-(4-butan-2-ylpiperazin-1-yl)butyl]-4-(chloromethyl)-1,3-thiazole
SMILESCCC(C)N1CCN(CCCCc2nc(CCl)cs2)CC1
InChIInChI=1S/C16H28ClN3S/c1-3-14(2)20-10-8-19(9-11-20)7-5-4-6-16-18-15(12-17)13-21-16/h13-14H,3-12H2,1-2H3
InChIKeyVZRUDOAMRXKZLN-UHFFFAOYSA-N
MW329.94 g/mol
LogP3.62
Rot. Bonds8

About 2-[4-(4-butan-2-ylpiperazin-1-yl)butyl]-4-(chloromethyl)-1,3-thiazole

2-[4-(4-butan-2-ylpiperazin-1-yl)butyl]-4-(chloromethyl)-1,3-thiazole (PubChem CID 62774435) has the molecular formula C16H28ClN3S and a molecular weight of 329.94 g/mol. Its IUPAC name is 2-[4-(4-butan-2-ylpiperazin-1-yl)butyl]-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(4-butan-2-ylpiperazin-1-yl)butyl]-4-(chloromethyl)-1,3-thiazole
PubChem CID62774435
Molecular FormulaC16H28ClN3S
Molecular Weight329.94 g/mol
Exact Mass329.17
IUPAC Name2-[4-(4-butan-2-ylpiperazin-1-yl)butyl]-4-(chloromethyl)-1,3-thiazole
SMILESCCC(C)N1CCN(CCCCc2nc(CCl)cs2)CC1
InChIInChI=1S/C16H28ClN3S/c1-3-14(2)20-10-8-19(9-11-20)7-5-4-6-16-18-15(12-17)13-21-16/h13-14H,3-12H2,1-2H3
InChIKeyVZRUDOAMRXKZLN-UHFFFAOYSA-N
XLogP3.62
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.94
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-2-[3-(4-propylpiperazin-1-yl)propyl]-1,3-thiazole
CID 43320470
2-[3-(azocan-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole
CID 43320490
4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]thiomorpholine
CID 43138391
4-(chloromethyl)-2-[3-(4,4-diethylpiperidin-1-yl)propyl]-1,3-thiazole
CID 63159007
4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-7,7-dimethyl-1,4-thiazepane
CID 107457594
(2S,6R)-4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2,6-dimethylmorpholine
CID 104959751
4-(chloromethyl)-2-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole
CID 43585535
4-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1,3-thiazol-2-amine
CID 65484466
2-[2-(4-tert-butylpiperazin-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole
CID 61433252
4-(chloromethyl)-2-[4-(2-methylpyrrolidin-1-yl)butyl]-1,3-thiazole
CID 54966700
1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-4-methylpiperazine-2,3-dione
CID 62928945
1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81475586

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butan-2-ylpiperazin-1-yl)butyl]-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-[4-(4-butan-2-ylpiperazin-1-yl)butyl]-4-(chloromethyl)-1,3-thiazole (CID 62774435) is 2-[4-(4-butan-2-ylpiperazin-1-yl)butyl]-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[4-(4-butan-2-ylpiperazin-1-yl)butyl]-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-[4-(4-butan-2-ylpiperazin-1-yl)butyl]-4-(chloromethyl)-1,3-thiazole is CCC(C)N1CCN(CCCCc2nc(CCl)cs2)CC1.
What is the InChIKey of 2-[4-(4-butan-2-ylpiperazin-1-yl)butyl]-4-(chloromethyl)-1,3-thiazole?
The InChIKey is VZRUDOAMRXKZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClN3S/c1-3-14(2)20-10-8-19(9-11-20)7-5-4-6-16-18-15(12-17)13-21-16/h13-14H,3-12H2,1-2H3.
What are the key properties of 2-[4-(4-butan-2-ylpiperazin-1-yl)butyl]-4-(chloromethyl)-1,3-thiazole?
2-[4-(4-butan-2-ylpiperazin-1-yl)butyl]-4-(chloromethyl)-1,3-thiazole has a molecular weight of 329.94 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butan-2-ylpiperazin-1-yl)butyl]-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 62774435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).