tert-butyl 4-[N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate

C16H27N5O2S — CID 111041335

IUPACtert-butyl 4-[N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCc1nc(CC/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)cs1
InChIInChI=1S/C16H27N5O2S/c1-12-19-13(11-24-12)5-6-18-14(17)20-7-9-21(10-8-20)15(22)23-16(2,3)4/h11H,5-10H2,1-4H3,(H2,17,18)
InChIKeyBUWZHYDEBRYPCE-UHFFFAOYSA-N
MW353.49 g/mol
LogP1.86
Rot. Bonds3

About tert-butyl 4-[N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111041335) has the molecular formula C16H27N5O2S and a molecular weight of 353.49 g/mol. Its IUPAC name is tert-butyl 4-[N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111041335
Molecular FormulaC16H27N5O2S
Molecular Weight353.49 g/mol
Exact Mass353.19
IUPAC Nametert-butyl 4-[N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCc1nc(CC/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)cs1
InChIInChI=1S/C16H27N5O2S/c1-12-19-13(11-24-12)5-6-18-14(17)20-7-9-21(10-8-20)15(22)23-16(2,3)4/h11H,5-10H2,1-4H3,(H2,17,18)
InChIKeyBUWZHYDEBRYPCE-UHFFFAOYSA-N
XLogP1.86
TPSA84.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111085186
tert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111815243
tert-butyl 3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]pyrrolidine-1-carboxylate
CID 103748044
tert-butyl 6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 106048380
tert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111024926
tert-butyl 4-[N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111089933
tert-butyl 4-[N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111817389
tert-butyl 4-[N'-[3-(4-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111079463
tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111063438
tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111803385
tert-butyl 4-[N'-[2-(2,4-difluorophenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111801615
tert-butyl 4-[N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111033920

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate (CID 111041335) is tert-butyl 4-[N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate is Cc1nc(CC/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)cs1.
What is the InChIKey of tert-butyl 4-[N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is BUWZHYDEBRYPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2S/c1-12-19-13(11-24-12)5-6-18-14(17)20-7-9-21(10-8-20)15(22)23-16(2,3)4/h11H,5-10H2,1-4H3,(H2,17,18).
What are the key properties of tert-butyl 4-[N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 353.49 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111041335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).