[5-fluoro-1-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-phenoxyphenyl)methanone

C29H26FN5O3S — CID 171684597

IUPAC[5-fluoro-1-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-phenoxyphenyl)methanone
SMILESCNc1nsnc1C(=O)N1CC2(CCN(C(=O)c3ccc(Oc4ccccc4)cc3)CC2)c2cc(F)ccc21
InChIInChI=1S/C29H26FN5O3S/c1-31-26-25(32-39-33-26)28(37)35-18-29(23-17-20(30)9-12-24(23)35)13-15-34(16-14-29)27(36)19-7-10-22(11-8-19)38-21-5-3-2-4-6-21/h2-12,17H,13-16,18H2,1H3,(H,31,33)
InChIKeyOQTHQXOBSQOVJQ-UHFFFAOYSA-N
MW543.62 g/mol
LogP5.35
Rot. Bonds5

About [5-fluoro-1-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-phenoxyphenyl)methanone

[5-fluoro-1-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-phenoxyphenyl)methanone (PubChem CID 171684597) has the molecular formula C29H26FN5O3S and a molecular weight of 543.62 g/mol. Its IUPAC name is [5-fluoro-1-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-phenoxyphenyl)methanone.

Molecular Properties

Compound Name[5-fluoro-1-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-phenoxyphenyl)methanone
PubChem CID171684597
Molecular FormulaC29H26FN5O3S
Molecular Weight543.62 g/mol
Exact Mass543.17
IUPAC Name[5-fluoro-1-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-phenoxyphenyl)methanone
SMILESCNc1nsnc1C(=O)N1CC2(CCN(C(=O)c3ccc(Oc4ccccc4)cc3)CC2)c2cc(F)ccc21
InChIInChI=1S/C29H26FN5O3S/c1-31-26-25(32-39-33-26)28(37)35-18-29(23-17-20(30)9-12-24(23)35)13-15-34(16-14-29)27(36)19-7-10-22(11-8-19)38-21-5-3-2-4-6-21/h2-12,17H,13-16,18H2,1H3,(H,31,33)
InChIKeyOQTHQXOBSQOVJQ-UHFFFAOYSA-N
XLogP5.35
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-fluorospiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylic acid
CID 149159822
[1'-(cyclopropylmethyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-(4-methoxyphenyl)methanone
CID 11246409
[1-(4,6-dichloropyridine-2-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4-dimethoxyphenyl)methanone
CID 171698730
(E)-N-benzyl-4-[1'-(3,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-4-oxobut-2-enamide
CID 171683646
(4-fluorophenyl)-(5-methoxy-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)methanone
CID 23826544
[1-(2,6-dichloropyridine-3-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 171683969
ethyl 4-[5-fluoro-1-(4-methoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 11518875
[1-(2-chloro-5-methylsulfonylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-ethylphenyl)methanone
CID 171678394
[5-methyl-1'-(1-pyridin-3-ylpyrazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-phenoxyphenyl)methanone
CID 171684023
(3,5-dichlorophenyl)-(5-fluoro-1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)methanone
CID 23989391
[5-fluoro-1'-(3-fluoro-2-nitrobenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-(3-fluoro-2-methylphenyl)methanone
CID 171684331
methyl 4-[[1-(2-chloropyridine-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
CID 23855468

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-1-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-phenoxyphenyl)methanone?
The IUPAC name of [5-fluoro-1-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-phenoxyphenyl)methanone (CID 171684597) is [5-fluoro-1-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-phenoxyphenyl)methanone.
What is the SMILES notation for [5-fluoro-1-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-phenoxyphenyl)methanone?
The canonical SMILES for [5-fluoro-1-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-phenoxyphenyl)methanone is CNc1nsnc1C(=O)N1CC2(CCN(C(=O)c3ccc(Oc4ccccc4)cc3)CC2)c2cc(F)ccc21.
What is the InChIKey of [5-fluoro-1-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-phenoxyphenyl)methanone?
The InChIKey is OQTHQXOBSQOVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O3S/c1-31-26-25(32-39-33-26)28(37)35-18-29(23-17-20(30)9-12-24(23)35)13-15-34(16-14-29)27(36)19-7-10-22(11-8-19)38-21-5-3-2-4-6-21/h2-12,17H,13-16,18H2,1H3,(H,31,33).
What are the key properties of [5-fluoro-1-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-phenoxyphenyl)methanone?
[5-fluoro-1-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-phenoxyphenyl)methanone has a molecular weight of 543.62 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-1-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-phenoxyphenyl)methanone is sourced from PubChem (CID 171684597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).