3-[5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol

C18H27N3OS — CID 56754023

IUPAC3-[5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCN1CCN(C)C2(CCN(Cc3cc(C#CCO)cs3)CC2)C1
InChIInChI=1S/C18H27N3OS/c1-19-9-10-20(2)18(15-19)5-7-21(8-6-18)13-17-12-16(14-23-17)4-3-11-22/h12,14,22H,5-11,13,15H2,1-2H3
InChIKeyXGANOMGQRPUUCA-UHFFFAOYSA-N
MW333.50 g/mol
LogP1.30
Rot. Bonds2

About 3-[5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol

3-[5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 56754023) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 3-[5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID56754023
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name3-[5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCN1CCN(C)C2(CCN(Cc3cc(C#CCO)cs3)CC2)C1
InChIInChI=1S/C18H27N3OS/c1-19-9-10-20(2)18(15-19)5-7-21(8-6-18)13-17-12-16(14-23-17)4-3-11-22/h12,14,22H,5-11,13,15H2,1-2H3
InChIKeyXGANOMGQRPUUCA-UHFFFAOYSA-N
XLogP1.30
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol (CID 56754023) is 3-[5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol is CN1CCN(C)C2(CCN(Cc3cc(C#CCO)cs3)CC2)C1.
What is the InChIKey of 3-[5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is XGANOMGQRPUUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-19-9-10-20(2)18(15-19)5-7-21(8-6-18)13-17-12-16(14-23-17)4-3-11-22/h12,14,22H,5-11,13,15H2,1-2H3.
What are the key properties of 3-[5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 333.50 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 56754023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).