(3R,5S)-5-tert-butyl-1-[(5-furo[2,3-c]pyridin-7-ylthiophen-2-yl)methyl]piperidine-3-carboxylic acid

C22H26N2O3S — CID 178133682

IUPAC(3R,5S)-5-tert-butyl-1-[(5-furo[2,3-c]pyridin-7-ylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)[C@@H]1C[C@@H](C(=O)O)CN(Cc2ccc(-c3nccc4ccoc34)s2)C1
InChIInChI=1S/C22H26N2O3S/c1-22(2,3)16-10-15(21(25)26)11-24(12-16)13-17-4-5-18(28-17)19-20-14(6-8-23-19)7-9-27-20/h4-9,15-16H,10-13H2,1-3H3,(H,25,26)/t15-,16-/m1/s1
InChIKeyNLWBZRYVYJIWQH-HZPDHXFCSA-N
MW398.53 g/mol
LogP5.13
Rot. Bonds4

About (3R,5S)-5-tert-butyl-1-[(5-furo[2,3-c]pyridin-7-ylthiophen-2-yl)methyl]piperidine-3-carboxylic acid

(3R,5S)-5-tert-butyl-1-[(5-furo[2,3-c]pyridin-7-ylthiophen-2-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 178133682) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is (3R,5S)-5-tert-butyl-1-[(5-furo[2,3-c]pyridin-7-ylthiophen-2-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-tert-butyl-1-[(5-furo[2,3-c]pyridin-7-ylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
PubChem CID178133682
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name(3R,5S)-5-tert-butyl-1-[(5-furo[2,3-c]pyridin-7-ylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)[C@@H]1C[C@@H](C(=O)O)CN(Cc2ccc(-c3nccc4ccoc34)s2)C1
InChIInChI=1S/C22H26N2O3S/c1-22(2,3)16-10-15(21(25)26)11-24(12-16)13-17-4-5-18(28-17)19-20-14(6-8-23-19)7-9-27-20/h4-9,15-16H,10-13H2,1-3H3,(H,25,26)/t15-,16-/m1/s1
InChIKeyNLWBZRYVYJIWQH-HZPDHXFCSA-N
XLogP5.13
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,5S)-5-tert-butyl-1-[(5-furo[2,3-c]pyridin-7-ylthiophen-2-yl)methyl]piperidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-(5-Methyl-1,3,4-oxadiazol-2-yl)-3-[4-(methylsulfinyl)phenyl]furo[2,3-c]pyridine
CID 45482749
4-[5-(4-Methanesulfonyl-phenyl)-furo[2,3-c]pyridin-2-yl]-4-methyl-piperidine-1-carboxylic acid tert-butyl ester
CID 86694586
4-[3-(6-Methoxy-3-pyridinyl)-2-thiophen-3-yl-1-benzofuran-5-yl]morpholine
CID 24747930
2-(Furan-2-yl)-6-pyridin-4-yl-4-thiophen-2-ylpyridine
CID 44423803
2-(Furan-2-yl)-6-pyridin-4-yl-4-thiophen-3-ylpyridine
CID 44423806
3-(1-Benzothiophen-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridine
CID 177377484
5-(4-Furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
CID 24945191
5-(4-Furo[3,2-b]pyridin-2-ylphenyl)-3-[tetrahydropyran-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
CID 24945275
Methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate
CID 69209034
5-(4-Furo[3,2-b]pyridin-2-ylcyclohexa-2,4-dien-1-yl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
CID 71124656
5-(2-Fluoro-4-methanesulfonyl-phenyl)-2-[1-(2-hydroxy-2-methyl-propyl)-piperidin-4-yl]-furo[2,3-c]pyridine
CID 86694578
5-[2-(5-Fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-7-pyridin-2-ylfuro[2,3-c]pyridine
CID 123747515

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-tert-butyl-1-[(5-furo[2,3-c]pyridin-7-ylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-tert-butyl-1-[(5-furo[2,3-c]pyridin-7-ylthiophen-2-yl)methyl]piperidine-3-carboxylic acid (CID 178133682) is (3R,5S)-5-tert-butyl-1-[(5-furo[2,3-c]pyridin-7-ylthiophen-2-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-tert-butyl-1-[(5-furo[2,3-c]pyridin-7-ylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-tert-butyl-1-[(5-furo[2,3-c]pyridin-7-ylthiophen-2-yl)methyl]piperidine-3-carboxylic acid is CC(C)(C)[C@@H]1C[C@@H](C(=O)O)CN(Cc2ccc(-c3nccc4ccoc34)s2)C1.
What is the InChIKey of (3R,5S)-5-tert-butyl-1-[(5-furo[2,3-c]pyridin-7-ylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is NLWBZRYVYJIWQH-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-22(2,3)16-10-15(21(25)26)11-24(12-16)13-17-4-5-18(28-17)19-20-14(6-8-23-19)7-9-27-20/h4-9,15-16H,10-13H2,1-3H3,(H,25,26)/t15-,16-/m1/s1.
What are the key properties of (3R,5S)-5-tert-butyl-1-[(5-furo[2,3-c]pyridin-7-ylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
(3R,5S)-5-tert-butyl-1-[(5-furo[2,3-c]pyridin-7-ylthiophen-2-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 398.53 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-tert-butyl-1-[(5-furo[2,3-c]pyridin-7-ylthiophen-2-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 178133682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).