tert-butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxylate

C14H21N3O3S — CID 87731203

IUPACtert-butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxylate
SMILESCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)sc1C=O
InChIInChI=1S/C14H21N3O3S/c1-10-11(9-18)21-12(15-10)16-5-7-17(8-6-16)13(19)20-14(2,3)4/h9H,5-8H2,1-4H3
InChIKeyBJFZACZHMKXODP-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.32
Rot. Bonds2

About tert-butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxylate

tert-butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxylate (PubChem CID 87731203) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is tert-butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxylate
PubChem CID87731203
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Nametert-butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxylate
SMILESCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)sc1C=O
InChIInChI=1S/C14H21N3O3S/c1-10-11(9-18)21-12(15-10)16-5-7-17(8-6-16)13(19)20-14(2,3)4/h9H,5-8H2,1-4H3
InChIKeyBJFZACZHMKXODP-UHFFFAOYSA-N
XLogP2.32
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxylate (CID 87731203) is tert-butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxylate is Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)sc1C=O.
What is the InChIKey of tert-butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxylate?
The InChIKey is BJFZACZHMKXODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-10-11(9-18)21-12(15-10)16-5-7-17(8-6-16)13(19)20-14(2,3)4/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxylate?
tert-butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxylate has a molecular weight of 311.41 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 87731203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).