(5S)-5-methyl-3-propan-2-yl-5-[(3S)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-yl]imidazolidine-2,4-dione

C16H26N6O2 — CID 97084063

IUPAC(5S)-5-methyl-3-propan-2-yl-5-[(3S)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-yl]imidazolidine-2,4-dione
SMILESCC(C)N1C(=O)N[C@@](C)([C@H]2CCCN(CCn3cncn3)C2)C1=O
InChIInChI=1S/C16H26N6O2/c1-12(2)22-14(23)16(3,19-15(22)24)13-5-4-6-20(9-13)7-8-21-11-17-10-18-21/h10-13H,4-9H2,1-3H3,(H,19,24)/t13-,16-/m0/s1
InChIKeyKHEQAJPLNSITKZ-BBRMVZONSA-N
MW334.42 g/mol
LogP0.71
Rot. Bonds5

About (5S)-5-methyl-3-propan-2-yl-5-[(3S)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-yl]imidazolidine-2,4-dione

(5S)-5-methyl-3-propan-2-yl-5-[(3S)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-yl]imidazolidine-2,4-dione (PubChem CID 97084063) has the molecular formula C16H26N6O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (5S)-5-methyl-3-propan-2-yl-5-[(3S)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-methyl-3-propan-2-yl-5-[(3S)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-yl]imidazolidine-2,4-dione
PubChem CID97084063
Molecular FormulaC16H26N6O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC Name(5S)-5-methyl-3-propan-2-yl-5-[(3S)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-yl]imidazolidine-2,4-dione
SMILESCC(C)N1C(=O)N[C@@](C)([C@H]2CCCN(CCn3cncn3)C2)C1=O
InChIInChI=1S/C16H26N6O2/c1-12(2)22-14(23)16(3,19-15(22)24)13-5-4-6-20(9-13)7-8-21-11-17-10-18-21/h10-13H,4-9H2,1-3H3,(H,19,24)/t13-,16-/m0/s1
InChIKeyKHEQAJPLNSITKZ-BBRMVZONSA-N
XLogP0.71
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-3-propan-2-yl-5-[(3S)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-yl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-methyl-3-propan-2-yl-5-[(3S)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-yl]imidazolidine-2,4-dione (CID 97084063) is (5S)-5-methyl-3-propan-2-yl-5-[(3S)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-yl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-methyl-3-propan-2-yl-5-[(3S)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-yl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-methyl-3-propan-2-yl-5-[(3S)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-yl]imidazolidine-2,4-dione is CC(C)N1C(=O)N[C@@](C)([C@H]2CCCN(CCn3cncn3)C2)C1=O.
What is the InChIKey of (5S)-5-methyl-3-propan-2-yl-5-[(3S)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-yl]imidazolidine-2,4-dione?
The InChIKey is KHEQAJPLNSITKZ-BBRMVZONSA-N. The full InChI is InChI=1S/C16H26N6O2/c1-12(2)22-14(23)16(3,19-15(22)24)13-5-4-6-20(9-13)7-8-21-11-17-10-18-21/h10-13H,4-9H2,1-3H3,(H,19,24)/t13-,16-/m0/s1.
What are the key properties of (5S)-5-methyl-3-propan-2-yl-5-[(3S)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-yl]imidazolidine-2,4-dione?
(5S)-5-methyl-3-propan-2-yl-5-[(3S)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-yl]imidazolidine-2,4-dione has a molecular weight of 334.42 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-3-propan-2-yl-5-[(3S)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 97084063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).