2-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]-1,3-thiazole

C12H17N3S — CID 136573614

IUPAC2-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]-1,3-thiazole
SMILESC#CC(C)(C)N1CCN(c2nccs2)CC1
InChIInChI=1S/C12H17N3S/c1-4-12(2,3)15-8-6-14(7-9-15)11-13-5-10-16-11/h1,5,10H,6-9H2,2-3H3
InChIKeyLWFUXTMCPZGGEP-UHFFFAOYSA-N
MW235.36 g/mol
LogP1.68
Rot. Bonds2

About 2-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]-1,3-thiazole

2-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]-1,3-thiazole (PubChem CID 136573614) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 2-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]-1,3-thiazole
PubChem CID136573614
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name2-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]-1,3-thiazole
SMILESC#CC(C)(C)N1CCN(c2nccs2)CC1
InChIInChI=1S/C12H17N3S/c1-4-12(2,3)15-8-6-14(7-9-15)11-13-5-10-16-11/h1,5,10H,6-9H2,2-3H3
InChIKeyLWFUXTMCPZGGEP-UHFFFAOYSA-N
XLogP1.68
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-pyrrolidin-1-yl-1,3-thiazole
CID 176952882
N'-hydroxy-2-methyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanimidamide
CID 77012304
2,2-dimethyl-N-propyl-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-amine
CID 62263028
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 60885531
2-methyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]octan-1-amine
CID 43130147
2-methyl-N-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]butan-2-amine
CID 62573951
2-[4-(2-bromoethyl)piperazin-1-yl]-1,3-thiazole
CID 61288747
2,2-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-imine
CID 63178898
3,3-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
CID 70866199
2,2-dimethyl-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid
CID 62270105
2-[4-(3-chloropropyl)piperazin-1-yl]-1,3-thiazole
CID 15743929
4,4-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentan-1-one
CID 71146511

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]-1,3-thiazole?
The IUPAC name of 2-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]-1,3-thiazole (CID 136573614) is 2-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]-1,3-thiazole is C#CC(C)(C)N1CCN(c2nccs2)CC1.
What is the InChIKey of 2-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]-1,3-thiazole?
The InChIKey is LWFUXTMCPZGGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-4-12(2,3)15-8-6-14(7-9-15)11-13-5-10-16-11/h1,5,10H,6-9H2,2-3H3.
What are the key properties of 2-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]-1,3-thiazole?
2-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]-1,3-thiazole has a molecular weight of 235.36 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 136573614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).