N-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide

C17H22F3IN6OS — CID 111689859

IUPACN-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1ccc(C)cn1)NCCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C17H21F3N6OS.HI/c1-11-3-4-13(24-9-11)26-14(27)5-7-22-16(21-2)23-8-6-15-25-12(10-28-15)17(18,19)20;/h3-4,9-10H,5-8H2,1-2H3,(H2,21,22,23)(H,24,26,27);1H
InChIKeyVQHRDKLQTRIMTB-UHFFFAOYSA-N
MW542.37 g/mol
LogP3.22
Rot. Bonds7

About N-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide

N-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111689859) has the molecular formula C17H22F3IN6OS and a molecular weight of 542.37 g/mol. Its IUPAC name is N-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111689859
Molecular FormulaC17H22F3IN6OS
Molecular Weight542.37 g/mol
Exact Mass542.06
IUPAC NameN-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1ccc(C)cn1)NCCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C17H21F3N6OS.HI/c1-11-3-4-13(24-9-11)26-14(27)5-7-22-16(21-2)23-8-6-15-25-12(10-28-15)17(18,19)20;/h3-4,9-10H,5-8H2,1-2H3,(H2,21,22,23)(H,24,26,27);1H
InChIKeyVQHRDKLQTRIMTB-UHFFFAOYSA-N
XLogP3.22
TPSA91.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.37
LogP ≤ 53.22
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

3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111688167
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111689239
N-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
CID 109473511
N-benzyl-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide
CID 111687998
3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111135258
2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687647
2-methyl-N-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]propanamide
CID 111688602
N-tert-butyl-2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]acetamide
CID 111688942
N-(3-ethylphenyl)-2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111689291
2-methyl-1-[(3-methylphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688223
2-[4-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111689659
tert-butyl N-[3-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887316

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111689859) is N-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(/NCCC(=O)Nc1ccc(C)cn1)NCCc1nc(C(F)(F)F)cs1.I.
What is the InChIKey of N-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is VQHRDKLQTRIMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6OS.HI/c1-11-3-4-13(24-9-11)26-14(27)5-7-22-16(21-2)23-8-6-15-25-12(10-28-15)17(18,19)20;/h3-4,9-10H,5-8H2,1-2H3,(H2,21,22,23)(H,24,26,27);1H.
What are the key properties of N-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide?
N-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 542.37 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111689859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).