(5S)-3-[3-(1H-benzimidazol-2-yl)cyclohexyl]-5-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione

C20H22N6O2 — CID 167804937

IUPAC(5S)-3-[3-(1H-benzimidazol-2-yl)cyclohexyl]-5-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione
SMILESO=C1N[C@@H](Cc2cnc[nH]2)C(=O)N1C1CCCC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C20H22N6O2/c27-19-17(9-13-10-21-11-22-13)25-20(28)26(19)14-5-3-4-12(8-14)18-23-15-6-1-2-7-16(15)24-18/h1-2,6-7,10-12,14,17H,3-5,8-9H2,(H,21,22)(H,23,24)(H,25,28)/t12?,14?,17-/m0/s1
InChIKeyWHYDFSNZYRZOTF-AJUCZRQESA-N
MW378.44 g/mol
LogP2.48
Rot. Bonds4

About (5S)-3-[3-(1H-benzimidazol-2-yl)cyclohexyl]-5-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione

(5S)-3-[3-(1H-benzimidazol-2-yl)cyclohexyl]-5-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione (PubChem CID 167804937) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is (5S)-3-[3-(1H-benzimidazol-2-yl)cyclohexyl]-5-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[3-(1H-benzimidazol-2-yl)cyclohexyl]-5-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione
PubChem CID167804937
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name(5S)-3-[3-(1H-benzimidazol-2-yl)cyclohexyl]-5-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione
SMILESO=C1N[C@@H](Cc2cnc[nH]2)C(=O)N1C1CCCC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C20H22N6O2/c27-19-17(9-13-10-21-11-22-13)25-20(28)26(19)14-5-3-4-12(8-14)18-23-15-6-1-2-7-16(15)24-18/h1-2,6-7,10-12,14,17H,3-5,8-9H2,(H,21,22)(H,23,24)(H,25,28)/t12?,14?,17-/m0/s1
InChIKeyWHYDFSNZYRZOTF-AJUCZRQESA-N
XLogP2.48
TPSA106.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3-cyclohexyl-5-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione
CID 15120613
(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-2-ylmethyl)piperazine-2,5-dione
CID 102308600
3-(1H-benzimidazol-2-yl)cyclohexan-1-one
CID 142693354
(4S)-4-(1H-benzimidazol-2-yl)-1-(cyclopropylmethyl)pyrrolidin-2-one
CID 40713858
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
(5R)-3-[(1S)-1,2-diphenylethyl]-5-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione
CID 15120618
2-(1-benzylsulfonylpiperidin-3-yl)-1H-benzimidazole
CID 91946903
2-[(3S)-piperidin-3-yl]-1H-benzimidazole;dihydrochloride
CID 131870823
4-(1H-benzimidazol-2-yl)cyclohexane-1-carboxylic acid
CID 116985498
N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-6-chloropyridine-3-carboxamide
CID 86638539
5-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-phenyl-1,2,4-oxadiazole
CID 70711680
2-[1-(2-methylpropyl)azetidin-3-yl]-1H-benzimidazole
CID 66763355

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[3-(1H-benzimidazol-2-yl)cyclohexyl]-5-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[3-(1H-benzimidazol-2-yl)cyclohexyl]-5-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione (CID 167804937) is (5S)-3-[3-(1H-benzimidazol-2-yl)cyclohexyl]-5-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[3-(1H-benzimidazol-2-yl)cyclohexyl]-5-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[3-(1H-benzimidazol-2-yl)cyclohexyl]-5-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione is O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N1C1CCCC(c2nc3ccccc3[nH]2)C1.
What is the InChIKey of (5S)-3-[3-(1H-benzimidazol-2-yl)cyclohexyl]-5-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione?
The InChIKey is WHYDFSNZYRZOTF-AJUCZRQESA-N. The full InChI is InChI=1S/C20H22N6O2/c27-19-17(9-13-10-21-11-22-13)25-20(28)26(19)14-5-3-4-12(8-14)18-23-15-6-1-2-7-16(15)24-18/h1-2,6-7,10-12,14,17H,3-5,8-9H2,(H,21,22)(H,23,24)(H,25,28)/t12?,14?,17-/m0/s1.
What are the key properties of (5S)-3-[3-(1H-benzimidazol-2-yl)cyclohexyl]-5-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione?
(5S)-3-[3-(1H-benzimidazol-2-yl)cyclohexyl]-5-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione has a molecular weight of 378.44 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[3-(1H-benzimidazol-2-yl)cyclohexyl]-5-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 167804937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).