[6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-methylcyclopropyl)amino]sulfanylpiperazin-1-yl]methanone

C21H33N7OS — CID 170058878

IUPAC[6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-methylcyclopropyl)amino]sulfanylpiperazin-1-yl]methanone
SMILESCC1CC1NSN1CCN(C(=O)N2CC3(CC(c4n[nH]c(C5CCC5)n4)C3)C2)CC1
InChIInChI=1S/C21H33N7OS/c1-14-9-17(14)25-30-28-7-5-26(6-8-28)20(29)27-12-21(13-27)10-16(11-21)19-22-18(23-24-19)15-3-2-4-15/h14-17,25H,2-13H2,1H3,(H,22,23,24)
InChIKeyYEUSLNHJRKFDAN-UHFFFAOYSA-N
MW431.61 g/mol
LogP2.55
Rot. Bonds5

About [6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-methylcyclopropyl)amino]sulfanylpiperazin-1-yl]methanone

[6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-methylcyclopropyl)amino]sulfanylpiperazin-1-yl]methanone (PubChem CID 170058878) has the molecular formula C21H33N7OS and a molecular weight of 431.61 g/mol. Its IUPAC name is [6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-methylcyclopropyl)amino]sulfanylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-methylcyclopropyl)amino]sulfanylpiperazin-1-yl]methanone
PubChem CID170058878
Molecular FormulaC21H33N7OS
Molecular Weight431.61 g/mol
Exact Mass431.25
IUPAC Name[6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-methylcyclopropyl)amino]sulfanylpiperazin-1-yl]methanone
SMILESCC1CC1NSN1CCN(C(=O)N2CC3(CC(c4n[nH]c(C5CCC5)n4)C3)C2)CC1
InChIInChI=1S/C21H33N7OS/c1-14-9-17(14)25-30-28-7-5-26(6-8-28)20(29)27-12-21(13-27)10-16(11-21)19-22-18(23-24-19)15-3-2-4-15/h14-17,25H,2-13H2,1H3,(H,22,23,24)
InChIKeyYEUSLNHJRKFDAN-UHFFFAOYSA-N
XLogP2.55
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-methylcyclopropyl)amino]sulfanylpiperazin-1-yl]methanone?
The IUPAC name of [6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-methylcyclopropyl)amino]sulfanylpiperazin-1-yl]methanone (CID 170058878) is [6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-methylcyclopropyl)amino]sulfanylpiperazin-1-yl]methanone.
What is the SMILES notation for [6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-methylcyclopropyl)amino]sulfanylpiperazin-1-yl]methanone?
The canonical SMILES for [6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-methylcyclopropyl)amino]sulfanylpiperazin-1-yl]methanone is CC1CC1NSN1CCN(C(=O)N2CC3(CC(c4n[nH]c(C5CCC5)n4)C3)C2)CC1.
What is the InChIKey of [6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-methylcyclopropyl)amino]sulfanylpiperazin-1-yl]methanone?
The InChIKey is YEUSLNHJRKFDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7OS/c1-14-9-17(14)25-30-28-7-5-26(6-8-28)20(29)27-12-21(13-27)10-16(11-21)19-22-18(23-24-19)15-3-2-4-15/h14-17,25H,2-13H2,1H3,(H,22,23,24).
What are the key properties of [6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-methylcyclopropyl)amino]sulfanylpiperazin-1-yl]methanone?
[6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-methylcyclopropyl)amino]sulfanylpiperazin-1-yl]methanone has a molecular weight of 431.61 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-methylcyclopropyl)amino]sulfanylpiperazin-1-yl]methanone is sourced from PubChem (CID 170058878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).