1-[2-(furan-2-yl)ethyl]-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

C23H30IN5OS — CID 110051705

IUPAC1-[2-(furan-2-yl)ethyl]-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESI.c1coc(CCN/C(=N\Cc2cccs2)NCC2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C23H29N5OS.HI/c1-3-21(29-15-1)7-12-25-23(27-18-22-4-2-16-30-22)26-17-19-8-13-28(14-9-19)20-5-10-24-11-6-20;/h1-6,10-11,15-16,19H,7-9,12-14,17-18H2,(H2,25,26,27);1H
InChIKeyYUQFDGFHXKOSRM-UHFFFAOYSA-N
MW551.50 g/mol
LogP4.55
Rot. Bonds8

About 1-[2-(furan-2-yl)ethyl]-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110051705) has the molecular formula C23H30IN5OS and a molecular weight of 551.50 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID110051705
Molecular FormulaC23H30IN5OS
Molecular Weight551.50 g/mol
Exact Mass551.12
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESI.c1coc(CCN/C(=N\Cc2cccs2)NCC2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C23H29N5OS.HI/c1-3-21(29-15-1)7-12-25-23(27-18-22-4-2-16-30-22)26-17-19-8-13-28(14-9-19)20-5-10-24-11-6-20;/h1-6,10-11,15-16,19H,7-9,12-14,17-18H2,(H2,25,26,27);1H
InChIKeyYUQFDGFHXKOSRM-UHFFFAOYSA-N
XLogP4.55
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.50
LogP ≤ 54.55
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3-Fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 110058690
1-[1-(3-Fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 110058694
5-(5-methylfuran-3-yl)sulfanyl-N-phenyl-3-thiophen-3-ylpyridin-2-amine
CID 122526556
2-tert-butylfuran;1-tert-butyl-4H-imidazol-1-ium;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 158082424
2,4-Dimethylpyridine;2-ethenylthiophene;2-ethylfuran;4-methylpyridine
CID 159094566
N-[6-[4-(furan-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]thiophene-2-carboxamide
CID 42857346
N-[2-[2-(furan-2-yl)ethylcarbamoyl]thiophen-3-yl]pyridine-4-carboxamide
CID 53512731
N-[2-(furan-2-yl)ethyl]thieno[3,2-c]pyridin-4-amine
CID 54893853
N-[2-(furan-2-yl)ethyl]-6-(thiophene-2-carbonyl)-7,8-dihydro-5H-1,6-naphthyridine-8-carboxamide
CID 91949459
6-ethyl-N-[2-(furan-2-yl)ethyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine
CID 91965343
N-[2-(furan-2-yl)ethyl]-6-methyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine
CID 91965673
4-(2-methylfuran-3-yl)-5-pyridin-4-yl-N-(thiophen-2-ylmethyl)pyrimidin-2-amine
CID 92425423

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 110051705) is 1-[2-(furan-2-yl)ethyl]-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is I.c1coc(CCN/C(=N\Cc2cccs2)NCC2CCN(c3ccncc3)CC2)c1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is YUQFDGFHXKOSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS.HI/c1-3-21(29-15-1)7-12-25-23(27-18-22-4-2-16-30-22)26-17-19-8-13-28(14-9-19)20-5-10-24-11-6-20;/h1-6,10-11,15-16,19H,7-9,12-14,17-18H2,(H2,25,26,27);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 551.50 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110051705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).