1'-[4-[1-(1,3-thiazol-2-yl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]

C27H29N3OS — CID 10388703

IUPAC1'-[4-[1-(1,3-thiazol-2-yl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESc1ccc2c(c1)COC21CCN(CCCCc2cn(-c3nccs3)c3ccccc23)CC1
InChIInChI=1S/C27H29N3OS/c1-3-10-24-22(8-1)20-31-27(24)12-16-29(17-13-27)15-6-5-7-21-19-30(26-28-14-18-32-26)25-11-4-2-9-23(21)25/h1-4,8-11,14,18-19H,5-7,12-13,15-17,20H2
InChIKeyLXHSLLXNGYZVEX-UHFFFAOYSA-N
MW443.62 g/mol
LogP5.93
Rot. Bonds6

About 1'-[4-[1-(1,3-thiazol-2-yl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]

1'-[4-[1-(1,3-thiazol-2-yl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 10388703) has the molecular formula C27H29N3OS and a molecular weight of 443.62 g/mol. Its IUPAC name is 1'-[4-[1-(1,3-thiazol-2-yl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[4-[1-(1,3-thiazol-2-yl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID10388703
Molecular FormulaC27H29N3OS
Molecular Weight443.62 g/mol
Exact Mass443.20
IUPAC Name1'-[4-[1-(1,3-thiazol-2-yl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESc1ccc2c(c1)COC21CCN(CCCCc2cn(-c3nccs3)c3ccccc23)CC1
InChIInChI=1S/C27H29N3OS/c1-3-10-24-22(8-1)20-31-27(24)12-16-29(17-13-27)15-6-5-7-21-19-30(26-28-14-18-32-26)25-11-4-2-9-23(21)25/h1-4,8-11,14,18-19H,5-7,12-13,15-17,20H2
InChIKeyLXHSLLXNGYZVEX-UHFFFAOYSA-N
XLogP5.93
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.62
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1'-[4-[1-(1,3-thiazol-2-yl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine] with MolForge

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Related Compounds

1'-[4-(1-thiophen-2-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 10049018
1'-[4-(1-thiophen-3-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 10094903
1'-[4-(5-fluoro-1-thiophen-3-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 22012251
N-[6-[4-[(5-fluoro-1-methylindol-3-yl)methyl]morpholin-2-yl]-2-pyridinyl]-5-methyl-1,3-thiazol-2-amine
CID 155984955
1'-[2-(1,3-thiazol-2-yl)-3H-1,2-benzothiazol-5-yl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 90242338
2-[2-[3-(3-methyl-4-phenyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-id-9-yl]-5-propan-2-yl-1,3-thiazole;platinum
CID 167345786
2-[2-[3-tert-butyl-5-(3-methyl-5-phenyl-2H-imidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-id-9-yl]-1,3-thiazole;platinum
CID 167345890
2-[2-[[4-(3-methyl-2H-benzimidazol-2-id-1-yl)-3H-pyridin-3-id-2-yl]oxy]-1H-carbazol-1-id-9-yl]-1,3-thiazole;platinum
CID 168848423
2-[2-[(4-pyridin-2-ylphenyl)methoxy]-4H-pyrimidin-3-yl]-1,3-benzothiazole
CID 173174466
2-[2-[(4-pyridin-3-ylphenyl)methoxy]-4H-pyrimidin-3-yl]-1,3-benzothiazole
CID 173271634
Diphenyl-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]methanol
CID 4677347
4,5-dimethyl-N-[6-[4-[(1-methylindol-3-yl)methyl]morpholin-2-yl]-2-pyridinyl]-1,3-thiazol-2-amine
CID 110093041

Frequently Asked Questions

What is the IUPAC name of 1'-[4-[1-(1,3-thiazol-2-yl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[4-[1-(1,3-thiazol-2-yl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 10388703) is 1'-[4-[1-(1,3-thiazol-2-yl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[4-[1-(1,3-thiazol-2-yl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[4-[1-(1,3-thiazol-2-yl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine] is c1ccc2c(c1)COC21CCN(CCCCc2cn(-c3nccs3)c3ccccc23)CC1.
What is the InChIKey of 1'-[4-[1-(1,3-thiazol-2-yl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is LXHSLLXNGYZVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3OS/c1-3-10-24-22(8-1)20-31-27(24)12-16-29(17-13-27)15-6-5-7-21-19-30(26-28-14-18-32-26)25-11-4-2-9-23(21)25/h1-4,8-11,14,18-19H,5-7,12-13,15-17,20H2.
What are the key properties of 1'-[4-[1-(1,3-thiazol-2-yl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[4-[1-(1,3-thiazol-2-yl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 443.62 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-[1-(1,3-thiazol-2-yl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 10388703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).