3-[5-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol

C16H20N2O2S — CID 131909225

IUPAC3-[5-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCC(C)Cc1cc(CNCc2cc(C#CCO)cs2)on1
InChIInChI=1S/C16H20N2O2S/c1-12(2)6-14-8-15(20-18-14)9-17-10-16-7-13(11-21-16)4-3-5-19/h7-8,11-12,17,19H,5-6,9-10H2,1-2H3
InChIKeyISHLWWONVHLICK-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.57
Rot. Bonds6

About 3-[5-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol

3-[5-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 131909225) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 3-[5-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID131909225
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name3-[5-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCC(C)Cc1cc(CNCc2cc(C#CCO)cs2)on1
InChIInChI=1S/C16H20N2O2S/c1-12(2)6-14-8-15(20-18-14)9-17-10-16-7-13(11-21-16)4-3-5-19/h7-8,11-12,17,19H,5-6,9-10H2,1-2H3
InChIKeyISHLWWONVHLICK-UHFFFAOYSA-N
XLogP2.57
TPSA58.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol with MolForge

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Related Compounds

3-[5-[[bis(3-methylbutyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 107870871
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylsulfonylpropanamide
CID 104520948
3-[5-(3-methylbutylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol
CID 107754587
1,5-dimethyl-4-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]pyrrole-2-carbonitrile
CID 131929749
4,6-dimethyl-N-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl]pyrimidin-2-amine
CID 50959013
5-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]thiophene-3-carbonitrile
CID 79553621
4-(3-hydroxyprop-1-ynyl)-2-[[methyl(methylsulfamoyl)amino]methyl]thiophene
CID 114811900
N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-methoxypropanamide
CID 113374803
3-[5-(cyclobutyloxymethyl)thiophen-3-yl]prop-2-yn-1-ol
CID 62140665
3-hydroxy-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]pyridine-4-carboxamide
CID 81442463
3-[5-[(2-methoxyethylsulfamoylamino)methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 114816456
3-chloro-N-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl]pyridin-2-amine
CID 134713419

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol (CID 131909225) is 3-[5-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol is CC(C)Cc1cc(CNCc2cc(C#CCO)cs2)on1.
What is the InChIKey of 3-[5-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is ISHLWWONVHLICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-12(2)6-14-8-15(20-18-14)9-17-10-16-7-13(11-21-16)4-3-5-19/h7-8,11-12,17,19H,5-6,9-10H2,1-2H3.
What are the key properties of 3-[5-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[5-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 304.42 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 131909225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).