(5S)-5-[(3S)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]-5-methyl-3-propan-2-ylimidazolidine-2,4-dione

C18H29N5O2 — CID 129490445

IUPAC(5S)-5-[(3S)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]-5-methyl-3-propan-2-ylimidazolidine-2,4-dione
SMILESCCn1ccnc1CN1CCC[C@H]([C@]2(C)NC(=O)N(C(C)C)C2=O)C1
InChIInChI=1S/C18H29N5O2/c1-5-22-10-8-19-15(22)12-21-9-6-7-14(11-21)18(4)16(24)23(13(2)3)17(25)20-18/h8,10,13-14H,5-7,9,11-12H2,1-4H3,(H,20,25)/t14-,18-/m0/s1
InChIKeyZTXDJUNFAROSHM-KSSFIOAISA-N
MW347.46 g/mol
LogP1.83
Rot. Bonds5

About (5S)-5-[(3S)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]-5-methyl-3-propan-2-ylimidazolidine-2,4-dione

(5S)-5-[(3S)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]-5-methyl-3-propan-2-ylimidazolidine-2,4-dione (PubChem CID 129490445) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (5S)-5-[(3S)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]-5-methyl-3-propan-2-ylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[(3S)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]-5-methyl-3-propan-2-ylimidazolidine-2,4-dione
PubChem CID129490445
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name(5S)-5-[(3S)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]-5-methyl-3-propan-2-ylimidazolidine-2,4-dione
SMILESCCn1ccnc1CN1CCC[C@H]([C@]2(C)NC(=O)N(C(C)C)C2=O)C1
InChIInChI=1S/C18H29N5O2/c1-5-22-10-8-19-15(22)12-21-9-6-7-14(11-21)18(4)16(24)23(13(2)3)17(25)20-18/h8,10,13-14H,5-7,9,11-12H2,1-4H3,(H,20,25)/t14-,18-/m0/s1
InChIKeyZTXDJUNFAROSHM-KSSFIOAISA-N
XLogP1.83
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(3S)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]-5-methyl-3-propan-2-ylimidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[(3S)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]-5-methyl-3-propan-2-ylimidazolidine-2,4-dione (CID 129490445) is (5S)-5-[(3S)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]-5-methyl-3-propan-2-ylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[(3S)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]-5-methyl-3-propan-2-ylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[(3S)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]-5-methyl-3-propan-2-ylimidazolidine-2,4-dione is CCn1ccnc1CN1CCC[C@H]([C@]2(C)NC(=O)N(C(C)C)C2=O)C1.
What is the InChIKey of (5S)-5-[(3S)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]-5-methyl-3-propan-2-ylimidazolidine-2,4-dione?
The InChIKey is ZTXDJUNFAROSHM-KSSFIOAISA-N. The full InChI is InChI=1S/C18H29N5O2/c1-5-22-10-8-19-15(22)12-21-9-6-7-14(11-21)18(4)16(24)23(13(2)3)17(25)20-18/h8,10,13-14H,5-7,9,11-12H2,1-4H3,(H,20,25)/t14-,18-/m0/s1.
What are the key properties of (5S)-5-[(3S)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]-5-methyl-3-propan-2-ylimidazolidine-2,4-dione?
(5S)-5-[(3S)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]-5-methyl-3-propan-2-ylimidazolidine-2,4-dione has a molecular weight of 347.46 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(3S)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]-5-methyl-3-propan-2-ylimidazolidine-2,4-dione is sourced from PubChem (CID 129490445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).