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

C19H35N5O2S — CID 109396358

IUPACtert-butyl N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCN/C(=N/CCc1csc(C)n1)NCC)C(=O)OC(C)(C)C
InChIInChI=1S/C19H35N5O2S/c1-7-12-24(18(25)26-19(4,5)6)13-11-22-17(20-8-2)21-10-9-16-14-27-15(3)23-16/h14H,7-13H2,1-6H3,(H2,20,21,22)
InChIKeyQYOJYBKFBCXAHW-UHFFFAOYSA-N
MW397.59 g/mol
LogP3.20
Rot. Bonds9

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

tert-butyl N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate (PubChem CID 109396358) has the molecular formula C19H35N5O2S and a molecular weight of 397.59 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate
PubChem CID109396358
Molecular FormulaC19H35N5O2S
Molecular Weight397.59 g/mol
Exact Mass397.25
IUPAC Nametert-butyl N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCN/C(=N/CCc1csc(C)n1)NCC)C(=O)OC(C)(C)C
InChIInChI=1S/C19H35N5O2S/c1-7-12-24(18(25)26-19(4,5)6)13-11-22-17(20-8-2)21-10-9-16-14-27-15(3)23-16/h14H,7-13H2,1-6H3,(H2,20,21,22)
InChIKeyQYOJYBKFBCXAHW-UHFFFAOYSA-N
XLogP3.20
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 53.20
H-Bond Donors ≤ 52
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 N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109396357
tert-butyl N-[3-[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide
CID 111886654
tert-butyl N-ethyl-N-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111688120
1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933243
1-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932771
1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111375826
1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933791
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111170434
1-ethyl-2-(2-methylsulfanylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111345815
2-cyclopentyl-N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111934504
3,4-dichloro-N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111932191
tert-butyl N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109393244

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate (CID 109396358) is tert-butyl N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate is CCCN(CCN/C(=N/CCc1csc(C)n1)NCC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate?
The InChIKey is QYOJYBKFBCXAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O2S/c1-7-12-24(18(25)26-19(4,5)6)13-11-22-17(20-8-2)21-10-9-16-14-27-15(3)23-16/h14H,7-13H2,1-6H3,(H2,20,21,22).
What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate?
tert-butyl N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate has a molecular weight of 397.59 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate is sourced from PubChem (CID 109396358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).