cis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide

C23H30N6O — CID 40612356

IUPACcis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide
SMILESCCn1cc(/C=N\NC(=O)[C@]2(C)CC[C@@H](c3nc4ccccc4[nH]3)C2(C)C)c(C)n1
InChIInChI=1S/C23H30N6O/c1-6-29-14-16(15(2)28-29)13-24-27-21(30)23(5)12-11-17(22(23,3)4)20-25-18-9-7-8-10-19(18)26-20/h7-10,13-14,17H,6,11-12H2,1-5H3,(H,25,26)(H,27,30)/b24-13-/t17-,23-/m0/s1
InChIKeyZXFKLBONABWTEJ-GRNJFCEASA-N
MW406.53 g/mol
LogP4.15
Rot. Bonds5

About cis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide

cis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide (PubChem CID 40612356) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is cis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide
PubChem CID40612356
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Namecis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide
SMILESCCn1cc(/C=N\NC(=O)[C@]2(C)CC[C@@H](c3nc4ccccc4[nH]3)C2(C)C)c(C)n1
InChIInChI=1S/C23H30N6O/c1-6-29-14-16(15(2)28-29)13-24-27-21(30)23(5)12-11-17(22(23,3)4)20-25-18-9-7-8-10-19(18)26-20/h7-10,13-14,17H,6,11-12H2,1-5H3,(H,25,26)(H,27,30)/b24-13-/t17-,23-/m0/s1
InChIKeyZXFKLBONABWTEJ-GRNJFCEASA-N
XLogP4.15
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide
CID 51422468
3-(1H-benzimidazol-2-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide
CID 4775244
cis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide
CID 51618763
cis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3-fluorophenyl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide
CID 129438491
(2R)-2-(1H-benzimidazol-2-yl)-N-(1-ethyl-3-methylpyrazol-4-yl)piperidine-1-carboxamide
CID 97434031
1-[[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl]-3-(1,3-dimethylpyrazol-4-yl)urea
CID 72904600
2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-N-(1-ethyl-3-methylpyrazol-4-yl)acetamide
CID 46980656
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
trans-(1S,3R)-3-[[2-[(1,3-dimethylpyrazol-4-yl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 27522016
N-[[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl]-3-methylpiperidine-3-carboxamide
CID 72863494
N-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylideneamino]adamantane-1-carboxamide
CID 4682684
2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]ethanone
CID 77097499

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide?
The IUPAC name of cis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide (CID 40612356) is cis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide?
The canonical SMILES for cis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide is CCn1cc(/C=N\NC(=O)[C@]2(C)CC[C@@H](c3nc4ccccc4[nH]3)C2(C)C)c(C)n1.
What is the InChIKey of cis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide?
The InChIKey is ZXFKLBONABWTEJ-GRNJFCEASA-N. The full InChI is InChI=1S/C23H30N6O/c1-6-29-14-16(15(2)28-29)13-24-27-21(30)23(5)12-11-17(22(23,3)4)20-25-18-9-7-8-10-19(18)26-20/h7-10,13-14,17H,6,11-12H2,1-5H3,(H,25,26)(H,27,30)/b24-13-/t17-,23-/m0/s1.
What are the key properties of cis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide?
cis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 40612356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).