N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide

C22H27N5O2 — CID 9121322

IUPACN-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
SMILESCc1cc(/C=N\NC(=O)Cn2c(C)nc3ccccc32)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C22H27N5O2/c1-15-11-18(16(2)26(15)13-19-7-6-10-29-19)12-23-25-22(28)14-27-17(3)24-20-8-4-5-9-21(20)27/h4-5,8-9,11-12,19H,6-7,10,13-14H2,1-3H3,(H,25,28)/b23-12-/t19-/m0/s1
InChIKeyWSUMDBGRPBCSOY-OLRBPVQESA-N
MW393.49 g/mol
LogP3.09
Rot. Bonds6

About N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide

N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide (PubChem CID 9121322) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
PubChem CID9121322
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC NameN-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
SMILESCc1cc(/C=N\NC(=O)Cn2c(C)nc3ccccc32)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C22H27N5O2/c1-15-11-18(16(2)26(15)13-19-7-6-10-29-19)12-23-25-22(28)14-27-17(3)24-20-8-4-5-9-21(20)27/h4-5,8-9,11-12,19H,6-7,10,13-14H2,1-3H3,(H,25,28)/b23-12-/t19-/m0/s1
InChIKeyWSUMDBGRPBCSOY-OLRBPVQESA-N
XLogP3.09
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide?
The IUPAC name of N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide (CID 9121322) is N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide.
What is the SMILES notation for N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide?
The canonical SMILES for N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide is Cc1cc(/C=N\NC(=O)Cn2c(C)nc3ccccc32)c(C)n1C[C@@H]1CCCO1.
What is the InChIKey of N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide?
The InChIKey is WSUMDBGRPBCSOY-OLRBPVQESA-N. The full InChI is InChI=1S/C22H27N5O2/c1-15-11-18(16(2)26(15)13-19-7-6-10-29-19)12-23-25-22(28)14-27-17(3)24-20-8-4-5-9-21(20)27/h4-5,8-9,11-12,19H,6-7,10,13-14H2,1-3H3,(H,25,28)/b23-12-/t19-/m0/s1.
What are the key properties of N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide?
N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide has a molecular weight of 393.49 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide is sourced from PubChem (CID 9121322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).