[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(thiadiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate

C25H29F3N4O4S — CID 68967316

IUPAC[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(thiadiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
SMILESCC1(C)Cc2cccc(CN3CCC4(CCN(C(=O)c5csnn5)CC4)C(OC(=O)C(F)(F)F)C3)c2O1
InChIInChI=1S/C25H29F3N4O4S/c1-23(2)12-16-4-3-5-17(20(16)36-23)13-31-9-6-24(19(14-31)35-22(34)25(26,27)28)7-10-32(11-8-24)21(33)18-15-37-30-29-18/h3-5,15,19H,6-14H2,1-2H3
InChIKeyHTMHRTWAHINCAF-UHFFFAOYSA-N
MW538.59 g/mol
LogP3.85
Rot. Bonds4

About [3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(thiadiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate

[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(thiadiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate (PubChem CID 68967316) has the molecular formula C25H29F3N4O4S and a molecular weight of 538.59 g/mol. Its IUPAC name is [3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(thiadiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(thiadiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
PubChem CID68967316
Molecular FormulaC25H29F3N4O4S
Molecular Weight538.59 g/mol
Exact Mass538.19
IUPAC Name[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(thiadiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
SMILESCC1(C)Cc2cccc(CN3CCC4(CCN(C(=O)c5csnn5)CC4)C(OC(=O)C(F)(F)F)C3)c2O1
InChIInChI=1S/C25H29F3N4O4S/c1-23(2)12-16-4-3-5-17(20(16)36-23)13-31-9-6-24(19(14-31)35-22(34)25(26,27)28)7-10-32(11-8-24)21(33)18-15-37-30-29-18/h3-5,15,19H,6-14H2,1-2H3
InChIKeyHTMHRTWAHINCAF-UHFFFAOYSA-N
XLogP3.85
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(thiadiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(1-methylimidazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 68969476
[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 68969472
[4-[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]anilino] 2,2,2-trifluoroacetate
CID 87639134
[3-[(2-ethoxyphenyl)methyl]-9-(3-phenoxybenzoyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69438428
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]morpholine-2-carboxylic acid
CID 65067171
[9-(3-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69439495
[3-(3,4-dichlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69439029
[3-(4-chlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69439077
[3-[(2-phenylmethoxyphenyl)methyl]-9-(4-propan-2-yloxybenzoyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69439740
1,6-dihydrocyclohepta[b]pyrrol-3-yl-[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 143424318
1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-N-methylpyrrolidin-3-amine
CID 115299994
[9-(4-chloro-2-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69439200

Frequently Asked Questions

What is the IUPAC name of [3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(thiadiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(thiadiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate (CID 68967316) is [3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(thiadiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(thiadiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(thiadiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate is CC1(C)Cc2cccc(CN3CCC4(CCN(C(=O)c5csnn5)CC4)C(OC(=O)C(F)(F)F)C3)c2O1.
What is the InChIKey of [3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(thiadiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate?
The InChIKey is HTMHRTWAHINCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O4S/c1-23(2)12-16-4-3-5-17(20(16)36-23)13-31-9-6-24(19(14-31)35-22(34)25(26,27)28)7-10-32(11-8-24)21(33)18-15-37-30-29-18/h3-5,15,19H,6-14H2,1-2H3.
What are the key properties of [3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(thiadiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate?
[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(thiadiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 538.59 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(thiadiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68967316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).