ethyl N-[1-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide

C17H29F3IN5O2S — CID 111617262

IUPACethyl N-[1-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCC(CC(C)C)NC(=O)OCC.I
InChIInChI=1S/C17H28F3N5O2S.HI/c1-5-21-15(23-9-14-25-13(10-28-14)17(18,19)20)22-8-12(7-11(3)4)24-16(26)27-6-2;/h10-12H,5-9H2,1-4H3,(H,24,26)(H2,21,22,23);1H
InChIKeySVDXDIYRXVHDTM-UHFFFAOYSA-N
MW551.42 g/mol
LogP4.00
Rot. Bonds9

About ethyl N-[1-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide

ethyl N-[1-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide (PubChem CID 111617262) has the molecular formula C17H29F3IN5O2S and a molecular weight of 551.42 g/mol. Its IUPAC name is ethyl N-[1-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nameethyl N-[1-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
PubChem CID111617262
Molecular FormulaC17H29F3IN5O2S
Molecular Weight551.42 g/mol
Exact Mass551.10
IUPAC Nameethyl N-[1-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCC(CC(C)C)NC(=O)OCC.I
InChIInChI=1S/C17H28F3N5O2S.HI/c1-5-21-15(23-9-14-25-13(10-28-14)17(18,19)20)22-8-12(7-11(3)4)24-16(26)27-6-2;/h10-12H,5-9H2,1-4H3,(H,24,26)(H2,21,22,23);1H
InChIKeySVDXDIYRXVHDTM-UHFFFAOYSA-N
XLogP4.00
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.42
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616225
tert-butyl N-[3-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propyl]carbamate
CID 111617803
1-(3-ethoxypropyl)-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111614995
ethyl N-[1-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
CID 109428693
1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111614999
ethyl N-[1-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
CID 110970675
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111794401
1-ethyl-3-(3-methoxypropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615404
methyl 4-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111615237
1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616191
1-ethyl-3-[2-(N-methylanilino)propyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617190
1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111987394

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
The IUPAC name of ethyl N-[1-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide (CID 111617262) is ethyl N-[1-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide.
What is the SMILES notation for ethyl N-[1-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
The canonical SMILES for ethyl N-[1-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide is CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCC(CC(C)C)NC(=O)OCC.I.
What is the InChIKey of ethyl N-[1-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
The InChIKey is SVDXDIYRXVHDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3N5O2S.HI/c1-5-21-15(23-9-14-25-13(10-28-14)17(18,19)20)22-8-12(7-11(3)4)24-16(26)27-6-2;/h10-12H,5-9H2,1-4H3,(H,24,26)(H2,21,22,23);1H.
What are the key properties of ethyl N-[1-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
ethyl N-[1-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide has a molecular weight of 551.42 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide is sourced from PubChem (CID 111617262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).