N,N'-diamino-N-benzyl-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylethanimidamide

C25H29N7OS — CID 142583064

IUPACN,N'-diamino-N-benzyl-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylethanimidamide
SMILESN/N=C(/C(c1ccsc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)N(N)Cc1ccccc1
InChIInChI=1S/C25H29N7OS/c26-29-24(31(27)16-18-6-2-1-3-7-18)23(19-12-15-34-17-19)30-13-10-20(11-14-30)32-22-9-5-4-8-21(22)28-25(32)33/h1-9,12,15,17,20,23H,10-11,13-14,16,26-27H2,(H,28,33)/b29-24-
InChIKeyQJYDGJQODYYQLW-OLFWJLLRSA-N
MW475.62 g/mol
LogP3.42
Rot. Bonds6

About N,N'-diamino-N-benzyl-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylethanimidamide

N,N'-diamino-N-benzyl-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylethanimidamide (PubChem CID 142583064) has the molecular formula C25H29N7OS and a molecular weight of 475.62 g/mol. Its IUPAC name is N,N'-diamino-N-benzyl-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylethanimidamide.

Molecular Properties

Compound NameN,N'-diamino-N-benzyl-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylethanimidamide
PubChem CID142583064
Molecular FormulaC25H29N7OS
Molecular Weight475.62 g/mol
Exact Mass475.22
IUPAC NameN,N'-diamino-N-benzyl-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylethanimidamide
SMILESN/N=C(/C(c1ccsc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)N(N)Cc1ccccc1
InChIInChI=1S/C25H29N7OS/c26-29-24(31(27)16-18-6-2-1-3-7-18)23(19-12-15-34-17-19)30-13-10-20(11-14-30)32-22-9-5-4-8-21(22)28-25(32)33/h1-9,12,15,17,20,23H,10-11,13-14,16,26-27H2,(H,28,33)/b29-24-
InChIKeyQJYDGJQODYYQLW-OLFWJLLRSA-N
XLogP3.42
TPSA108.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-diamino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-3-yl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethanimidamide
CID 142583069
3-[1-[(R)-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-thiophen-3-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 163569753
benzyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59578112
[(2S)-2-(dibenzylamino)-2-phenylethyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59547671
[2-(dibenzylamino)-2-phenylethyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 67177904
3-[1-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 41097092
3-[1-(2-phenylethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 21262755
3-[1-[2-(dibenzylamino)-2-methylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 68719751
[2-(dibenzylamino)-2-methylpropyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59547652
3-[benzyl(thiophen-2-ylmethyl)amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride
CID 67177436
[(2S)-2-[benzyl-[(3-chlorophenyl)methyl]amino]propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride
CID 67179804
3-[1-[1-(1,4-dioxan-2-yl)-2-phenylethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 56991270

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-N-benzyl-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylethanimidamide?
The IUPAC name of N,N'-diamino-N-benzyl-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylethanimidamide (CID 142583064) is N,N'-diamino-N-benzyl-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylethanimidamide.
What is the SMILES notation for N,N'-diamino-N-benzyl-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylethanimidamide?
The canonical SMILES for N,N'-diamino-N-benzyl-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylethanimidamide is N/N=C(/C(c1ccsc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)N(N)Cc1ccccc1.
What is the InChIKey of N,N'-diamino-N-benzyl-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylethanimidamide?
The InChIKey is QJYDGJQODYYQLW-OLFWJLLRSA-N. The full InChI is InChI=1S/C25H29N7OS/c26-29-24(31(27)16-18-6-2-1-3-7-18)23(19-12-15-34-17-19)30-13-10-20(11-14-30)32-22-9-5-4-8-21(22)28-25(32)33/h1-9,12,15,17,20,23H,10-11,13-14,16,26-27H2,(H,28,33)/b29-24-.
What are the key properties of N,N'-diamino-N-benzyl-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylethanimidamide?
N,N'-diamino-N-benzyl-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylethanimidamide has a molecular weight of 475.62 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-N-benzyl-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylethanimidamide is sourced from PubChem (CID 142583064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).