2-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylsulfanyl]-1-ethylbenzimidazole-5-carboximidamide

C24H30N6OS — CID 139854680

IUPAC2-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylsulfanyl]-1-ethylbenzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)nc(SCc1ccc(OC3CCN(/C(C)=N/[H])CC3)cc1)n2CC
InChIInChI=1S/C24H30N6OS/c1-3-30-22-9-6-18(23(26)27)14-21(22)28-24(30)32-15-17-4-7-19(8-5-17)31-20-10-12-29(13-11-20)16(2)25/h4-9,14,20,25H,3,10-13,15H2,1-2H3,(H3,26,27)/b25-16+
InChIKeyVDJUOAQGYRGXNH-PCLIKHOPSA-N
MW450.61 g/mol
LogP4.47
Rot. Bonds7

About 2-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylsulfanyl]-1-ethylbenzimidazole-5-carboximidamide

2-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylsulfanyl]-1-ethylbenzimidazole-5-carboximidamide (PubChem CID 139854680) has the molecular formula C24H30N6OS and a molecular weight of 450.61 g/mol. Its IUPAC name is 2-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylsulfanyl]-1-ethylbenzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylsulfanyl]-1-ethylbenzimidazole-5-carboximidamide
PubChem CID139854680
Molecular FormulaC24H30N6OS
Molecular Weight450.61 g/mol
Exact Mass450.22
IUPAC Name2-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylsulfanyl]-1-ethylbenzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)nc(SCc1ccc(OC3CCN(/C(C)=N/[H])CC3)cc1)n2CC
InChIInChI=1S/C24H30N6OS/c1-3-30-22-9-6-18(23(26)27)14-21(22)28-24(30)32-15-17-4-7-19(8-5-17)31-20-10-12-29(13-11-20)16(2)25/h4-9,14,20,25H,3,10-13,15H2,1-2H3,(H3,26,27)/b25-16+
InChIKeyVDJUOAQGYRGXNH-PCLIKHOPSA-N
XLogP4.47
TPSA104.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

7-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2-propan-2-ylbenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide
CID 10345176
7-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-ethylsulfonylanilino]methyl]naphthalene-2-carboximidamide
CID 15392280
3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70074244
7-[2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propyl]naphthalene-2-carboximidamide
CID 22944153
2-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1-ethylindole-6-carboximidamide
CID 10141105
2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid
CID 139881441
ethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate
CID 85082286
2-[(7-carbamimidoylnaphthalene-2-carbonyl)-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 67597449
7-[[N-butylsulfonyl-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]methyl]naphthalene-2-carboximidamide
CID 15392310
2-[2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]ethyl]-1-benzofuran-5-carboximidamide;dihydrochloride
CID 45263195
3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 139614547
1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxy-2-propan-2-ylindole-4-carboxylic acid
CID 66575067

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylsulfanyl]-1-ethylbenzimidazole-5-carboximidamide?
The IUPAC name of 2-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylsulfanyl]-1-ethylbenzimidazole-5-carboximidamide (CID 139854680) is 2-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylsulfanyl]-1-ethylbenzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylsulfanyl]-1-ethylbenzimidazole-5-carboximidamide?
The canonical SMILES for 2-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylsulfanyl]-1-ethylbenzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)nc(SCc1ccc(OC3CCN(/C(C)=N/[H])CC3)cc1)n2CC.
What is the InChIKey of 2-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylsulfanyl]-1-ethylbenzimidazole-5-carboximidamide?
The InChIKey is VDJUOAQGYRGXNH-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H30N6OS/c1-3-30-22-9-6-18(23(26)27)14-21(22)28-24(30)32-15-17-4-7-19(8-5-17)31-20-10-12-29(13-11-20)16(2)25/h4-9,14,20,25H,3,10-13,15H2,1-2H3,(H3,26,27)/b25-16+.
What are the key properties of 2-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylsulfanyl]-1-ethylbenzimidazole-5-carboximidamide?
2-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylsulfanyl]-1-ethylbenzimidazole-5-carboximidamide has a molecular weight of 450.61 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylsulfanyl]-1-ethylbenzimidazole-5-carboximidamide is sourced from PubChem (CID 139854680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).