[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone

C24H27BN2O3S — CID 161285199

IUPAC[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone
SMILESCC1(C)OB(c2cnc3c(c2)C(C2=CCN(C(=O)c4cccs4)CC2)=CC3)OC1(C)C
InChIInChI=1S/C24H27BN2O3S/c1-23(2)24(3,4)30-25(29-23)17-14-19-18(7-8-20(19)26-15-17)16-9-11-27(12-10-16)22(28)21-6-5-13-31-21/h5-7,9,13-15H,8,10-12H2,1-4H3
InChIKeyMMHKHIHECUUSSM-UHFFFAOYSA-N
MW434.37 g/mol
LogP3.85
Rot. Bonds3

About [4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone

[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone (PubChem CID 161285199) has the molecular formula C24H27BN2O3S and a molecular weight of 434.37 g/mol. Its IUPAC name is [4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone
PubChem CID161285199
Molecular FormulaC24H27BN2O3S
Molecular Weight434.37 g/mol
Exact Mass434.18
IUPAC Name[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone
SMILESCC1(C)OB(c2cnc3c(c2)C(C2=CCN(C(=O)c4cccs4)CC2)=CC3)OC1(C)C
InChIInChI=1S/C24H27BN2O3S/c1-23(2)24(3,4)30-25(29-23)17-14-19-18(7-8-20(19)26-15-17)16-9-11-27(12-10-16)22(28)21-6-5-13-31-21/h5-7,9,13-15H,8,10-12H2,1-4H3
InChIKeyMMHKHIHECUUSSM-UHFFFAOYSA-N
XLogP3.85
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

N-methyl-3-[5-[1-(thiophene-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-cyclopenta[b]pyridin-3-yl]benzenesulfonamide
CID 147217860
[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone
CID 122602887
[4-[5-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone
CID 122602820
[1-(thiophene-2-carbonyl)piperidin-4-yl]-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 42281068
[4-[5-(3-methylphenyl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 3232247
1,2,5-thiadiazol-3-yl-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 71930797
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627
1-(thiophene-2-carbonyl)pyrrolidin-3-one
CID 112536071
(4,4-diethylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 64592496
N-methyl-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
CID 47127631
(4-methylpiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methanone
CID 166174813

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone (CID 161285199) is [4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone is CC1(C)OB(c2cnc3c(c2)C(C2=CCN(C(=O)c4cccs4)CC2)=CC3)OC1(C)C.
What is the InChIKey of [4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is MMHKHIHECUUSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BN2O3S/c1-23(2)24(3,4)30-25(29-23)17-14-19-18(7-8-20(19)26-15-17)16-9-11-27(12-10-16)22(28)21-6-5-13-31-21/h5-7,9,13-15H,8,10-12H2,1-4H3.
What are the key properties of [4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone?
[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 434.37 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 161285199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).