butyl 4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxylate

C12H20N4O2S — CID 108729541

IUPACbutyl 4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2nnc(C)s2)CC1
InChIInChI=1S/C12H20N4O2S/c1-3-4-9-18-12(17)16-7-5-15(6-8-16)11-14-13-10(2)19-11/h3-9H2,1-2H3
InChIKeyZDBPZYUUEFNBTH-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.91
Rot. Bonds4

About butyl 4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxylate

butyl 4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxylate (PubChem CID 108729541) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is butyl 4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxylate
PubChem CID108729541
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Namebutyl 4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2nnc(C)s2)CC1
InChIInChI=1S/C12H20N4O2S/c1-3-4-9-18-12(17)16-7-5-15(6-8-16)11-14-13-10(2)19-11/h3-9H2,1-2H3
InChIKeyZDBPZYUUEFNBTH-UHFFFAOYSA-N
XLogP1.91
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxylate?
The IUPAC name of butyl 4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxylate (CID 108729541) is butyl 4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxylate?
The canonical SMILES for butyl 4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxylate is CCCCOC(=O)N1CCN(c2nnc(C)s2)CC1.
What is the InChIKey of butyl 4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxylate?
The InChIKey is ZDBPZYUUEFNBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-3-4-9-18-12(17)16-7-5-15(6-8-16)11-14-13-10(2)19-11/h3-9H2,1-2H3.
What are the key properties of butyl 4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxylate?
butyl 4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxylate has a molecular weight of 284.38 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 108729541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).