2-methyl-4-[5-[[[3-(tetrazol-2-yl)-1-adamantyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol

C21H27N5OS — CID 131922914

IUPAC2-methyl-4-[5-[[[3-(tetrazol-2-yl)-1-adamantyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(CNC23CC4CC(C2)CC(n2ncnn2)(C4)C3)s1
InChIInChI=1S/C21H27N5OS/c1-19(2,27)6-5-17-3-4-18(28-17)12-22-20-8-15-7-16(9-20)11-21(10-15,13-20)26-24-14-23-25-26/h3-4,14-16,22,27H,7-13H2,1-2H3
InChIKeyBEOWZFBKOVNOKQ-UHFFFAOYSA-N
MW397.55 g/mol
LogP2.69
Rot. Bonds4

About 2-methyl-4-[5-[[[3-(tetrazol-2-yl)-1-adamantyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol

2-methyl-4-[5-[[[3-(tetrazol-2-yl)-1-adamantyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol (PubChem CID 131922914) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is 2-methyl-4-[5-[[[3-(tetrazol-2-yl)-1-adamantyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-4-[5-[[[3-(tetrazol-2-yl)-1-adamantyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol
PubChem CID131922914
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name2-methyl-4-[5-[[[3-(tetrazol-2-yl)-1-adamantyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(CNC23CC4CC(C2)CC(n2ncnn2)(C4)C3)s1
InChIInChI=1S/C21H27N5OS/c1-19(2,27)6-5-17-3-4-18(28-17)12-22-20-8-15-7-16(9-20)11-21(10-15,13-20)26-24-14-23-25-26/h3-4,14-16,22,27H,7-13H2,1-2H3
InChIKeyBEOWZFBKOVNOKQ-UHFFFAOYSA-N
XLogP2.69
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-methyl-4-[5-[[[3-(tetrazol-2-yl)-1-adamantyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol?
The IUPAC name of 2-methyl-4-[5-[[[3-(tetrazol-2-yl)-1-adamantyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol (CID 131922914) is 2-methyl-4-[5-[[[3-(tetrazol-2-yl)-1-adamantyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol.
What is the SMILES notation for 2-methyl-4-[5-[[[3-(tetrazol-2-yl)-1-adamantyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol?
The canonical SMILES for 2-methyl-4-[5-[[[3-(tetrazol-2-yl)-1-adamantyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol is CC(C)(O)C#Cc1ccc(CNC23CC4CC(C2)CC(n2ncnn2)(C4)C3)s1.
What is the InChIKey of 2-methyl-4-[5-[[[3-(tetrazol-2-yl)-1-adamantyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol?
The InChIKey is BEOWZFBKOVNOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS/c1-19(2,27)6-5-17-3-4-18(28-17)12-22-20-8-15-7-16(9-20)11-21(10-15,13-20)26-24-14-23-25-26/h3-4,14-16,22,27H,7-13H2,1-2H3.
What are the key properties of 2-methyl-4-[5-[[[3-(tetrazol-2-yl)-1-adamantyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol?
2-methyl-4-[5-[[[3-(tetrazol-2-yl)-1-adamantyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol has a molecular weight of 397.55 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[5-[[[3-(tetrazol-2-yl)-1-adamantyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol is sourced from PubChem (CID 131922914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).