tert-butyl 4-[3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate

C20H36N6O2S — CID 111525360

IUPACtert-butyl 4-[3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate
SMILESCCN/C(=N\Cc1ncc(C)s1)NCCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H36N6O2S/c1-6-21-18(24-15-17-23-14-16(2)29-17)22-8-7-9-25-10-12-26(13-11-25)19(27)28-20(3,4)5/h14H,6-13,15H2,1-5H3,(H2,21,22,24)
InChIKeyRDPULHAWQZWITI-UHFFFAOYSA-N
MW424.62 g/mol
LogP2.45
Rot. Bonds7

About tert-butyl 4-[3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate (PubChem CID 111525360) has the molecular formula C20H36N6O2S and a molecular weight of 424.62 g/mol. Its IUPAC name is tert-butyl 4-[3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate
PubChem CID111525360
Molecular FormulaC20H36N6O2S
Molecular Weight424.62 g/mol
Exact Mass424.26
IUPAC Nametert-butyl 4-[3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate
SMILESCCN/C(=N\Cc1ncc(C)s1)NCCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H36N6O2S/c1-6-21-18(24-15-17-23-14-16(2)29-17)22-8-7-9-25-10-12-26(13-11-25)19(27)28-20(3,4)5/h14H,6-13,15H2,1-5H3,(H2,21,22,24)
InChIKeyRDPULHAWQZWITI-UHFFFAOYSA-N
XLogP2.45
TPSA82.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.62
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524178
tert-butyl 4-[3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111707875
tert-butyl 4-[3-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111587080
tert-butyl 4-[3-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111944010
tert-butyl N-ethyl-N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111523518
tert-butyl 4-[3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110976406
tert-butyl 4-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate
CID 111940735
3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111524300
tert-butyl 4-[3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate
CID 111894839
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111523246
1-(3,3-dimethylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111523786
tert-butyl 4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 109429892

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate (CID 111525360) is tert-butyl 4-[3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate is CCN/C(=N\Cc1ncc(C)s1)NCCCN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate?
The InChIKey is RDPULHAWQZWITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O2S/c1-6-21-18(24-15-17-23-14-16(2)29-17)22-8-7-9-25-10-12-26(13-11-25)19(27)28-20(3,4)5/h14H,6-13,15H2,1-5H3,(H2,21,22,24).
What are the key properties of tert-butyl 4-[3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate has a molecular weight of 424.62 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 111525360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).