N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methyloxane-3-carboxamide

C16H21NO3S — CID 62759781

IUPACN-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methyloxane-3-carboxamide
SMILESCN(Cc1cc(C#CCCO)cs1)C(=O)C1CCCOC1
InChIInChI=1S/C16H21NO3S/c1-17(16(19)14-6-4-8-20-11-14)10-15-9-13(12-21-15)5-2-3-7-18/h9,12,14,18H,3-4,6-8,10-11H2,1H3
InChIKeyABLVBUXEALHFES-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.87
Rot. Bonds4

About N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methyloxane-3-carboxamide

N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methyloxane-3-carboxamide (PubChem CID 62759781) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methyloxane-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methyloxane-3-carboxamide
PubChem CID62759781
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC NameN-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methyloxane-3-carboxamide
SMILESCN(Cc1cc(C#CCCO)cs1)C(=O)C1CCCOC1
InChIInChI=1S/C16H21NO3S/c1-17(16(19)14-6-4-8-20-11-14)10-15-9-13(12-21-15)5-2-3-7-18/h9,12,14,18H,3-4,6-8,10-11H2,1H3
InChIKeyABLVBUXEALHFES-UHFFFAOYSA-N
XLogP1.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,3-trimethylurea
CID 79154642
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylcyclopentane-1-carboxamide
CID 107181326
2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol
CID 102636228
N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylthiadiazole-4-carboxamide
CID 65216559
1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylpiperidine-3-carboxamide
CID 103197962
4-[5-[[methyl(2-methylsulfanylethyl)amino]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 112663914
4-[5-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 105416371
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,5-dimethyloxolane-2-carboxamide
CID 81330593
N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-(oxolan-2-yl)acetamide
CID 65160059
N-[[3-(aminomethyl)phenyl]methyl]-N-methyloxane-3-carboxamide
CID 55149191
4-[5-[[2-ethoxyethyl(methyl)amino]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 81062349
N-[(5-amino-2-chlorophenyl)methyl]-N-methyloxane-3-carboxamide
CID 63010284

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methyloxane-3-carboxamide?
The IUPAC name of N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methyloxane-3-carboxamide (CID 62759781) is N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methyloxane-3-carboxamide.
What is the SMILES notation for N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methyloxane-3-carboxamide?
The canonical SMILES for N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methyloxane-3-carboxamide is CN(Cc1cc(C#CCCO)cs1)C(=O)C1CCCOC1.
What is the InChIKey of N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methyloxane-3-carboxamide?
The InChIKey is ABLVBUXEALHFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-17(16(19)14-6-4-8-20-11-14)10-15-9-13(12-21-15)5-2-3-7-18/h9,12,14,18H,3-4,6-8,10-11H2,1H3.
What are the key properties of N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methyloxane-3-carboxamide?
N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methyloxane-3-carboxamide has a molecular weight of 307.42 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methyloxane-3-carboxamide is sourced from PubChem (CID 62759781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).