2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide

C23H35IN6OS — CID 111666401

IUPAC2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccnc1N1CCOCC1)NCC1CCCN(C)C1c1cccs1.I
InChIInChI=1S/C23H34N6OS.HI/c1-24-23(26-16-18-7-4-10-28(2)21(18)20-8-5-15-31-20)27-17-19-6-3-9-25-22(19)29-11-13-30-14-12-29;/h3,5-6,8-9,15,18,21H,4,7,10-14,16-17H2,1-2H3,(H2,24,26,27);1H
InChIKeyKLRQVUPIMFFGLN-UHFFFAOYSA-N
MW570.55 g/mol
LogP3.35
Rot. Bonds6

About 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide

2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111666401) has the molecular formula C23H35IN6OS and a molecular weight of 570.55 g/mol. Its IUPAC name is 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111666401
Molecular FormulaC23H35IN6OS
Molecular Weight570.55 g/mol
Exact Mass570.16
IUPAC Name2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccnc1N1CCOCC1)NCC1CCCN(C)C1c1cccs1.I
InChIInChI=1S/C23H34N6OS.HI/c1-24-23(26-16-18-7-4-10-28(2)21(18)20-8-5-15-31-20)27-17-19-6-3-9-25-22(19)29-11-13-30-14-12-29;/h3,5-6,8-9,15,18,21H,4,7,10-14,16-17H2,1-2H3,(H2,24,26,27);1H
InChIKeyKLRQVUPIMFFGLN-UHFFFAOYSA-N
XLogP3.35
TPSA65.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.55
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Launch Full Analysis

Related Compounds

N-(4-methylcyclohexyl)-1-(2-morpholin-4-ylethyl)-2-oxo-6-thiophen-2-yl-1,8-naphthyridine-3-carboxamide
CID 118719606
5-[5-(3-aminopropyl)-3-pyridinyl]-N-(4-morpholin-4-yl-2-pyridinyl)-1,3-thiazol-2-amine
CID 15980475
5-[5-[(E)-3-aminoprop-1-enyl]-3-pyridinyl]-N-(4-morpholin-4-yl-2-pyridinyl)-1,3-thiazol-2-amine
CID 57867523
6-(6-Morpholin-4-ylpyridin-3-ylethynyl)-5-thiophen-2-ylpyrimidin-4-ylamine
CID 44423531
6-(6-Morpholin-4-ylpyridin-3-ylethynyl)-5-thiophen-3-ylpyrimidin-4-ylamine
CID 44423532
5-[5-(4-aminobutyl)-3-pyridinyl]-N-(4-morpholin-4-yl-2-pyridinyl)-1,3-thiazol-2-amine
CID 70685325
1-[3-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]thiophen-2-yl]-2-pyridinyl]-N-(4-fluorophenyl)piperidin-4-amine
CID 16749728
2-Methoxy-N-{trans-4-[2-(4-thieno[3,2-c]pyridin-4-yl-piperazin-1-yl)-ethyl]-cyclohexyl}-acetamide
CID 54769524
(5S)-5-[3-chloro-5-(6-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118424765
(R)-4-(thiophen-2-yl)-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine
CID 134265631
US11603372, Example 255
CID 156323468
US11702418, Example 3-2
CID 156526880

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111666401) is 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cccnc1N1CCOCC1)NCC1CCCN(C)C1c1cccs1.I.
What is the InChIKey of 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is KLRQVUPIMFFGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6OS.HI/c1-24-23(26-16-18-7-4-10-28(2)21(18)20-8-5-15-31-20)27-17-19-6-3-9-25-22(19)29-11-13-30-14-12-29;/h3,5-6,8-9,15,18,21H,4,7,10-14,16-17H2,1-2H3,(H2,24,26,27);1H.
What are the key properties of 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 570.55 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111666401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).