5-(2-fluoro-5-methylphenyl)-3-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene];N-methylpent-4-en-1-amine

C25H32FN3S — CID 143795129

IUPAC5-(2-fluoro-5-methylphenyl)-3-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene];N-methylpent-4-en-1-amine
SMILESC=CCCCNC.Cc1ccc(F)c(C2=NN(C)C3(CCCc4ccccc43)S2)c1
InChIInChI=1S/C19H19FN2S.C6H13N/c1-13-9-10-17(20)15(12-13)18-21-22(2)19(23-18)11-5-7-14-6-3-4-8-16(14)19;1-3-4-5-6-7-2/h3-4,6,8-10,12H,5,7,11H2,1-2H3;3,7H,1,4-6H2,2H3
InChIKeyIIGWZNWUZZWWIS-UHFFFAOYSA-N
MW425.62 g/mol
LogP5.84
Rot. Bonds5

About 5-(2-fluoro-5-methylphenyl)-3-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene];N-methylpent-4-en-1-amine

5-(2-fluoro-5-methylphenyl)-3-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene];N-methylpent-4-en-1-amine (PubChem CID 143795129) has the molecular formula C25H32FN3S and a molecular weight of 425.62 g/mol. Its IUPAC name is 5-(2-fluoro-5-methylphenyl)-3-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene];N-methylpent-4-en-1-amine.

Molecular Properties

Compound Name5-(2-fluoro-5-methylphenyl)-3-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene];N-methylpent-4-en-1-amine
PubChem CID143795129
Molecular FormulaC25H32FN3S
Molecular Weight425.62 g/mol
Exact Mass425.23
IUPAC Name5-(2-fluoro-5-methylphenyl)-3-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene];N-methylpent-4-en-1-amine
SMILESC=CCCCNC.Cc1ccc(F)c(C2=NN(C)C3(CCCc4ccccc43)S2)c1
InChIInChI=1S/C19H19FN2S.C6H13N/c1-13-9-10-17(20)15(12-13)18-21-22(2)19(23-18)11-5-7-14-6-3-4-8-16(14)19;1-3-4-5-6-7-2/h3-4,6,8-10,12H,5,7,11H2,1-2H3;3,7H,1,4-6H2,2H3
InChIKeyIIGWZNWUZZWWIS-UHFFFAOYSA-N
XLogP5.84
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.62
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5'-(2-fluoro-5-methylphenyl)-N,N-dimethylspiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-carboxamide
CID 118889634
1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-2,2,2-trifluoroethanone
CID 58274922
cyclopropyl-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]methanone
CID 58274749
1-[(3R)-5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]ethanone
CID 58274814
1-[5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]-2-hydroxypropan-1-one
CID 76751949
1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-2-pyridin-3-ylethanone
CID 58274622
[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-[(2S)-piperidin-2-yl]methanone
CID 42633995
[5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]-(1-methylpiperidin-4-yl)methanone
CID 42634353
2-fluoro-N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-methylbenzamide
CID 111780826
6'-methylspiro[1,2-dihydroindene-3,3'-2H-indene]-1'-one
CID 135045307
4-(chloromethyl)-4-[(3,5-dimethylphenyl)methyl]-2,3-dihydro-1H-naphthalene
CID 66036331
1-methyl-N-[3-(methylamino)propyl]-3,4-dihydro-2H-naphthalene-1-carboxamide
CID 119429829

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-5-methylphenyl)-3-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene];N-methylpent-4-en-1-amine?
The IUPAC name of 5-(2-fluoro-5-methylphenyl)-3-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene];N-methylpent-4-en-1-amine (CID 143795129) is 5-(2-fluoro-5-methylphenyl)-3-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene];N-methylpent-4-en-1-amine.
What is the SMILES notation for 5-(2-fluoro-5-methylphenyl)-3-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene];N-methylpent-4-en-1-amine?
The canonical SMILES for 5-(2-fluoro-5-methylphenyl)-3-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene];N-methylpent-4-en-1-amine is C=CCCCNC.Cc1ccc(F)c(C2=NN(C)C3(CCCc4ccccc43)S2)c1.
What is the InChIKey of 5-(2-fluoro-5-methylphenyl)-3-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene];N-methylpent-4-en-1-amine?
The InChIKey is IIGWZNWUZZWWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2S.C6H13N/c1-13-9-10-17(20)15(12-13)18-21-22(2)19(23-18)11-5-7-14-6-3-4-8-16(14)19;1-3-4-5-6-7-2/h3-4,6,8-10,12H,5,7,11H2,1-2H3;3,7H,1,4-6H2,2H3.
What are the key properties of 5-(2-fluoro-5-methylphenyl)-3-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene];N-methylpent-4-en-1-amine?
5-(2-fluoro-5-methylphenyl)-3-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene];N-methylpent-4-en-1-amine has a molecular weight of 425.62 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-5-methylphenyl)-3-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene];N-methylpent-4-en-1-amine is sourced from PubChem (CID 143795129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).