1-[[[N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

C19H34IN5OS — CID 111569626

IUPAC1-[[[N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
SMILESC/N=C(\NCc1csc(C(C)(C)C)n1)NCC1(C(=O)N(C)C)CCCC1.I
InChIInChI=1S/C19H33N5OS.HI/c1-18(2,3)15-23-14(12-26-15)11-21-17(20-4)22-13-19(9-7-8-10-19)16(25)24(5)6;/h12H,7-11,13H2,1-6H3,(H2,20,21,22);1H
InChIKeyYJFIHPODSYKKQF-UHFFFAOYSA-N
MW507.49 g/mol
LogP3.37
Rot. Bonds5

About 1-[[[N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

1-[[[N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (PubChem CID 111569626) has the molecular formula C19H34IN5OS and a molecular weight of 507.49 g/mol. Its IUPAC name is 1-[[[N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[[[N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
PubChem CID111569626
Molecular FormulaC19H34IN5OS
Molecular Weight507.49 g/mol
Exact Mass507.15
IUPAC Name1-[[[N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
SMILESC/N=C(\NCc1csc(C(C)(C)C)n1)NCC1(C(=O)N(C)C)CCCC1.I
InChIInChI=1S/C19H33N5OS.HI/c1-18(2,3)15-23-14(12-26-15)11-21-17(20-4)22-13-19(9-7-8-10-19)16(25)24(5)6;/h12H,7-11,13H2,1-6H3,(H2,20,21,22);1H
InChIKeyYJFIHPODSYKKQF-UHFFFAOYSA-N
XLogP3.37
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.49
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-[[[N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The IUPAC name of 1-[[[N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (CID 111569626) is 1-[[[N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.
What is the SMILES notation for 1-[[[N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The canonical SMILES for 1-[[[N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is C/N=C(\NCc1csc(C(C)(C)C)n1)NCC1(C(=O)N(C)C)CCCC1.I.
What is the InChIKey of 1-[[[N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The InChIKey is YJFIHPODSYKKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5OS.HI/c1-18(2,3)15-23-14(12-26-15)11-21-17(20-4)22-13-19(9-7-8-10-19)16(25)24(5)6;/h12H,7-11,13H2,1-6H3,(H2,20,21,22);1H.
What are the key properties of 1-[[[N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
1-[[[N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide has a molecular weight of 507.49 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is sourced from PubChem (CID 111569626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).