2-[(3S,4S)-5'-(2,5-difluorophenyl)-7-fluoro-3'-prop-1-en-2-ylspiro[1,2,3,5-tetrahydrocyclohepta[b]pyridine-4,2'-1,3,4-thiadiazole]-3-yl]ethanamine

C22H23F3N4S — CID 143795190

IUPAC2-[(3S,4S)-5'-(2,5-difluorophenyl)-7-fluoro-3'-prop-1-en-2-ylspiro[1,2,3,5-tetrahydrocyclohepta[b]pyridine-4,2'-1,3,4-thiadiazole]-3-yl]ethanamine
SMILESC=C(C)N1N=C(c2cc(F)ccc2F)S[C@@]12C1=C(C=CC(F)=CC1)NC[C@@H]2CCN
InChIInChI=1S/C22H23F3N4S/c1-13(2)29-22(30-21(28-29)17-11-16(24)4-7-19(17)25)14(9-10-26)12-27-20-8-5-15(23)3-6-18(20)22/h3-5,7-8,11,14,27H,1,6,9-10,12,26H2,2H3/t14-,22-/m0/s1
InChIKeyRGVCTCBHZQUFLL-FPTDNZKUSA-N
MW432.52 g/mol
LogP4.54
Rot. Bonds4

About 2-[(3S,4S)-5'-(2,5-difluorophenyl)-7-fluoro-3'-prop-1-en-2-ylspiro[1,2,3,5-tetrahydrocyclohepta[b]pyridine-4,2'-1,3,4-thiadiazole]-3-yl]ethanamine

2-[(3S,4S)-5'-(2,5-difluorophenyl)-7-fluoro-3'-prop-1-en-2-ylspiro[1,2,3,5-tetrahydrocyclohepta[b]pyridine-4,2'-1,3,4-thiadiazole]-3-yl]ethanamine (PubChem CID 143795190) has the molecular formula C22H23F3N4S and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-[(3S,4S)-5'-(2,5-difluorophenyl)-7-fluoro-3'-prop-1-en-2-ylspiro[1,2,3,5-tetrahydrocyclohepta[b]pyridine-4,2'-1,3,4-thiadiazole]-3-yl]ethanamine.

Molecular Properties

Compound Name2-[(3S,4S)-5'-(2,5-difluorophenyl)-7-fluoro-3'-prop-1-en-2-ylspiro[1,2,3,5-tetrahydrocyclohepta[b]pyridine-4,2'-1,3,4-thiadiazole]-3-yl]ethanamine
PubChem CID143795190
Molecular FormulaC22H23F3N4S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC Name2-[(3S,4S)-5'-(2,5-difluorophenyl)-7-fluoro-3'-prop-1-en-2-ylspiro[1,2,3,5-tetrahydrocyclohepta[b]pyridine-4,2'-1,3,4-thiadiazole]-3-yl]ethanamine
SMILESC=C(C)N1N=C(c2cc(F)ccc2F)S[C@@]12C1=C(C=CC(F)=CC1)NC[C@@H]2CCN
InChIInChI=1S/C22H23F3N4S/c1-13(2)29-22(30-21(28-29)17-11-16(24)4-7-19(17)25)14(9-10-26)12-27-20-8-5-15(23)3-6-18(20)22/h3-5,7-8,11,14,27H,1,6,9-10,12,26H2,2H3/t14-,22-/m0/s1
InChIKeyRGVCTCBHZQUFLL-FPTDNZKUSA-N
XLogP4.54
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3S,4S)-5'-(2,5-difluorophenyl)-7-fluoro-3'-prop-1-en-2-ylspiro[1,2,3,5-tetrahydrocyclohepta[b]pyridine-4,2'-1,3,4-thiadiazole]-3-yl]ethanamine with MolForge

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Related Compounds

1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone
CID 71019957
1-[(2R,3'R)-3'-(2-aminoethyl)-6'-chloro-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone
CID 58274973
1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 58274841
1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',8'-difluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 70845052
2-[3'-(2,5-difluorophenyl)-8-fluoro-6-methyl-1'-prop-1-en-2-ylspiro[2,3-dihydro-1H-quinoline-4,5'-4H-pyrazole]-3-yl]ethanamine
CID 143803183
1-[3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',7'-difluorospiro[1,3,4-oxadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone
CID 58341229
1-[(2S,3'S)-3'-(aminomethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 70844953
1-[5-(2,5-difluorophenyl)-6'-fluoro-2'-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone
CID 58274633
1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;[5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]-(3-methylcyclobutyl)methanone
CID 123825118
ethyl 3'-(2-aminoethyl)-6'-fluoro-5-(2-fluoro-5-methylphenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-carboxylate
CID 91068236
1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 70844910
[(2S,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-morpholin-4-ylmethanone
CID 58274875

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-5'-(2,5-difluorophenyl)-7-fluoro-3'-prop-1-en-2-ylspiro[1,2,3,5-tetrahydrocyclohepta[b]pyridine-4,2'-1,3,4-thiadiazole]-3-yl]ethanamine?
The IUPAC name of 2-[(3S,4S)-5'-(2,5-difluorophenyl)-7-fluoro-3'-prop-1-en-2-ylspiro[1,2,3,5-tetrahydrocyclohepta[b]pyridine-4,2'-1,3,4-thiadiazole]-3-yl]ethanamine (CID 143795190) is 2-[(3S,4S)-5'-(2,5-difluorophenyl)-7-fluoro-3'-prop-1-en-2-ylspiro[1,2,3,5-tetrahydrocyclohepta[b]pyridine-4,2'-1,3,4-thiadiazole]-3-yl]ethanamine.
What is the SMILES notation for 2-[(3S,4S)-5'-(2,5-difluorophenyl)-7-fluoro-3'-prop-1-en-2-ylspiro[1,2,3,5-tetrahydrocyclohepta[b]pyridine-4,2'-1,3,4-thiadiazole]-3-yl]ethanamine?
The canonical SMILES for 2-[(3S,4S)-5'-(2,5-difluorophenyl)-7-fluoro-3'-prop-1-en-2-ylspiro[1,2,3,5-tetrahydrocyclohepta[b]pyridine-4,2'-1,3,4-thiadiazole]-3-yl]ethanamine is C=C(C)N1N=C(c2cc(F)ccc2F)S[C@@]12C1=C(C=CC(F)=CC1)NC[C@@H]2CCN.
What is the InChIKey of 2-[(3S,4S)-5'-(2,5-difluorophenyl)-7-fluoro-3'-prop-1-en-2-ylspiro[1,2,3,5-tetrahydrocyclohepta[b]pyridine-4,2'-1,3,4-thiadiazole]-3-yl]ethanamine?
The InChIKey is RGVCTCBHZQUFLL-FPTDNZKUSA-N. The full InChI is InChI=1S/C22H23F3N4S/c1-13(2)29-22(30-21(28-29)17-11-16(24)4-7-19(17)25)14(9-10-26)12-27-20-8-5-15(23)3-6-18(20)22/h3-5,7-8,11,14,27H,1,6,9-10,12,26H2,2H3/t14-,22-/m0/s1.
What are the key properties of 2-[(3S,4S)-5'-(2,5-difluorophenyl)-7-fluoro-3'-prop-1-en-2-ylspiro[1,2,3,5-tetrahydrocyclohepta[b]pyridine-4,2'-1,3,4-thiadiazole]-3-yl]ethanamine?
2-[(3S,4S)-5'-(2,5-difluorophenyl)-7-fluoro-3'-prop-1-en-2-ylspiro[1,2,3,5-tetrahydrocyclohepta[b]pyridine-4,2'-1,3,4-thiadiazole]-3-yl]ethanamine has a molecular weight of 432.52 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-5'-(2,5-difluorophenyl)-7-fluoro-3'-prop-1-en-2-ylspiro[1,2,3,5-tetrahydrocyclohepta[b]pyridine-4,2'-1,3,4-thiadiazole]-3-yl]ethanamine is sourced from PubChem (CID 143795190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).