4-[4-[(3-fluoronaphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine

C21H19FN2OS — CID 162059920

IUPAC4-[4-[(3-fluoronaphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C)c1Cc1cc2ccccc2cc1F
InChIInChI=1S/C21H19FN2OS/c1-14-18(20(23-2)21(26-14)24-7-9-25-10-8-24)12-17-11-15-5-3-4-6-16(15)13-19(17)22/h3-6,11,13H,7-10,12H2,1H3
InChIKeyBOTWQIYXAPKWRR-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.33
Rot. Bonds3

About 4-[4-[(3-fluoronaphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine

4-[4-[(3-fluoronaphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine (PubChem CID 162059920) has the molecular formula C21H19FN2OS and a molecular weight of 366.46 g/mol. Its IUPAC name is 4-[4-[(3-fluoronaphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-[(3-fluoronaphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine
PubChem CID162059920
Molecular FormulaC21H19FN2OS
Molecular Weight366.46 g/mol
Exact Mass366.12
IUPAC Name4-[4-[(3-fluoronaphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C)c1Cc1cc2ccccc2cc1F
InChIInChI=1S/C21H19FN2OS/c1-14-18(20(23-2)21(26-14)24-7-9-25-10-8-24)12-17-11-15-5-3-4-6-16(15)13-19(17)22/h3-6,11,13H,7-10,12H2,1H3
InChIKeyBOTWQIYXAPKWRR-UHFFFAOYSA-N
XLogP5.33
TPSA16.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-Di-morpholin-4-yl-2,4-di-p-tolyl-thiophene
CID 634828
4-[1-(6-Fluoronaphthalen-2-yl)ethyl]-5-methyl-2-morpholin-4-ylthiophene-3-carbonitrile
CID 68103478
3-[Difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide
CID 88589353
4-(4-Morpholin-4-yl-3,5-dinaphthalen-2-ylthiophen-2-yl)morpholine
CID 135027865
4-[4-[Difluoro(naphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine
CID 157334711
4-[4-[(6-Fluoronaphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine
CID 158578116
1-[3-[Difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophen-2-yl]ethanone
CID 159340370
4-[4-[(4-Fluoronaphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine
CID 160016260
4-[4-[(4-Fluorophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine
CID 160133842
4-[4-[(1-Fluoronaphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine
CID 160610295
4-[4-[Fluoro(naphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine
CID 160727640
4-[4-[(7-Fluoronaphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine
CID 160908376

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-fluoronaphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine?
The IUPAC name of 4-[4-[(3-fluoronaphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine (CID 162059920) is 4-[4-[(3-fluoronaphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine.
What is the SMILES notation for 4-[4-[(3-fluoronaphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine?
The canonical SMILES for 4-[4-[(3-fluoronaphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine is [C-]#[N+]c1c(N2CCOCC2)sc(C)c1Cc1cc2ccccc2cc1F.
What is the InChIKey of 4-[4-[(3-fluoronaphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine?
The InChIKey is BOTWQIYXAPKWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2OS/c1-14-18(20(23-2)21(26-14)24-7-9-25-10-8-24)12-17-11-15-5-3-4-6-16(15)13-19(17)22/h3-6,11,13H,7-10,12H2,1H3.
What are the key properties of 4-[4-[(3-fluoronaphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine?
4-[4-[(3-fluoronaphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine has a molecular weight of 366.46 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-fluoronaphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine is sourced from PubChem (CID 162059920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).