cis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide

C24H32N6O — CID 51422468

IUPACcis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide
SMILESCCn1nc(C)c(/C=N\NC(=O)[C@@]2(C)CC[C@H](c3nc4ccccc4[nH]3)C2(C)C)c1C
InChIInChI=1S/C24H32N6O/c1-7-30-16(3)17(15(2)29-30)14-25-28-22(31)24(6)13-12-18(23(24,4)5)21-26-19-10-8-9-11-20(19)27-21/h8-11,14,18H,7,12-13H2,1-6H3,(H,26,27)(H,28,31)/b25-14-/t18-,24-/m1/s1
InChIKeyAWJHYTHROTZWFF-BBAADEPVSA-N
MW420.56 g/mol
LogP4.46
Rot. Bonds5

About cis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide

cis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide (PubChem CID 51422468) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is cis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide
PubChem CID51422468
Molecular FormulaC24H32N6O
Molecular Weight420.56 g/mol
Exact Mass420.26
IUPAC Namecis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide
SMILESCCn1nc(C)c(/C=N\NC(=O)[C@@]2(C)CC[C@H](c3nc4ccccc4[nH]3)C2(C)C)c1C
InChIInChI=1S/C24H32N6O/c1-7-30-16(3)17(15(2)29-30)14-25-28-22(31)24(6)13-12-18(23(24,4)5)21-26-19-10-8-9-11-20(19)27-21/h8-11,14,18H,7,12-13H2,1-6H3,(H,26,27)(H,28,31)/b25-14-/t18-,24-/m1/s1
InChIKeyAWJHYTHROTZWFF-BBAADEPVSA-N
XLogP4.46
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.46
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

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)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide
CID 40612356
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
2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]ethanone
CID 77097499
(1S)-2,2-dibromo-1-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]cyclopropane-1-carboxamide
CID 135682606
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
2-(1-ethylsulfonylpiperidin-4-yl)-1H-benzimidazole
CID 4626342
1-[[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl]-3-(1,3-dimethylpyrazol-4-yl)urea
CID 72904600
N-[[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl]-3-methylpiperidine-3-carboxamide
CID 72863494
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-chloro-1,3-dimethylpyrazol-5-yl)methanone
CID 119061831
N-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]pyridin-4-amine
CID 6208460

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide?
The IUPAC name of 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) is cis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide?
The canonical SMILES for cis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide is CCn1nc(C)c(/C=N\NC(=O)[C@@]2(C)CC[C@H](c3nc4ccccc4[nH]3)C2(C)C)c1C.
What is the InChIKey of cis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide?
The InChIKey is AWJHYTHROTZWFF-BBAADEPVSA-N. The full InChI is InChI=1S/C24H32N6O/c1-7-30-16(3)17(15(2)29-30)14-25-28-22(31)24(6)13-12-18(23(24,4)5)21-26-19-10-8-9-11-20(19)27-21/h8-11,14,18H,7,12-13H2,1-6H3,(H,26,27)(H,28,31)/b25-14-/t18-,24-/m1/s1.
What are the key properties of cis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide?
cis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide has a molecular weight of 420.56 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 51422468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).