2-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-1-cyanoguanidine

C24H29N7OS — CID 87427602

IUPAC2-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-1-cyanoguanidine
SMILESCN1CCC(OC(c2cccc(SCC/N=C(\N)NC#N)c2)c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C24H29N7OS/c1-31-12-9-18(10-13-31)32-22(23-29-20-7-2-3-8-21(20)30-23)17-5-4-6-19(15-17)33-14-11-27-24(26)28-16-25/h2-8,15,18,22H,9-14H2,1H3,(H,29,30)(H3,26,27,28)
InChIKeyRILSEEQSOMEHRY-UHFFFAOYSA-N
MW463.61 g/mol
LogP3.24
Rot. Bonds8

About 2-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-1-cyanoguanidine

2-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-1-cyanoguanidine (PubChem CID 87427602) has the molecular formula C24H29N7OS and a molecular weight of 463.61 g/mol. Its IUPAC name is 2-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-1-cyanoguanidine.

Molecular Properties

Compound Name2-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-1-cyanoguanidine
PubChem CID87427602
Molecular FormulaC24H29N7OS
Molecular Weight463.61 g/mol
Exact Mass463.22
IUPAC Name2-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-1-cyanoguanidine
SMILESCN1CCC(OC(c2cccc(SCC/N=C(\N)NC#N)c2)c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C24H29N7OS/c1-31-12-9-18(10-13-31)32-22(23-29-20-7-2-3-8-21(20)30-23)17-5-4-6-19(15-17)33-14-11-27-24(26)28-16-25/h2-8,15,18,22H,9-14H2,1H3,(H,29,30)(H3,26,27,28)
InChIKeyRILSEEQSOMEHRY-UHFFFAOYSA-N
XLogP3.24
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-1-cyanoguanidine?
The IUPAC name of 2-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-1-cyanoguanidine (CID 87427602) is 2-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-1-cyanoguanidine.
What is the SMILES notation for 2-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-1-cyanoguanidine?
The canonical SMILES for 2-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-1-cyanoguanidine is CN1CCC(OC(c2cccc(SCC/N=C(\N)NC#N)c2)c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-1-cyanoguanidine?
The InChIKey is RILSEEQSOMEHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7OS/c1-31-12-9-18(10-13-31)32-22(23-29-20-7-2-3-8-21(20)30-23)17-5-4-6-19(15-17)33-14-11-27-24(26)28-16-25/h2-8,15,18,22H,9-14H2,1H3,(H,29,30)(H3,26,27,28).
What are the key properties of 2-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-1-cyanoguanidine?
2-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-1-cyanoguanidine has a molecular weight of 463.61 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-1-cyanoguanidine is sourced from PubChem (CID 87427602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).