[(3R)-3-anilinopiperidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone

C21H26N2OS — CID 42533324

IUPAC[(3R)-3-anilinopiperidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCCC2)N1CCC[C@@H](Nc2ccccc2)C1
InChIInChI=1S/C21H26N2OS/c24-21(20-14-16-8-3-1-6-12-19(16)25-20)23-13-7-11-18(15-23)22-17-9-4-2-5-10-17/h2,4-5,9-10,14,18,22H,1,3,6-8,11-13,15H2/t18-/m1/s1
InChIKeyYJDIYAJPSAYPNC-GOSISDBHSA-N
MW354.52 g/mol
LogP4.73
Rot. Bonds3

About [(3R)-3-anilinopiperidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone

[(3R)-3-anilinopiperidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (PubChem CID 42533324) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is [(3R)-3-anilinopiperidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-anilinopiperidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
PubChem CID42533324
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name[(3R)-3-anilinopiperidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCCC2)N1CCC[C@@H](Nc2ccccc2)C1
InChIInChI=1S/C21H26N2OS/c24-21(20-14-16-8-3-1-6-12-19(16)25-20)23-13-7-11-18(15-23)22-17-9-4-2-5-10-17/h2,4-5,9-10,14,18,22H,1,3,6-8,11-13,15H2/t18-/m1/s1
InChIKeyYJDIYAJPSAYPNC-GOSISDBHSA-N
XLogP4.73
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3R)-3-anilinopiperidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone with MolForge

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Related Compounds

[3-(methylamino)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 62536195
(3-aminopiperidin-1-yl)-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
CID 119378461
phenyl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 7792036
(3-aminopiperidin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone;hydrochloride
CID 119378375
[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 37439394
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(3-methylpyrrolidin-1-yl)methanone
CID 86877317
methyl (3S)-1-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)piperidine-3-carboxylate
CID 78919441
[3-(hydroxymethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43403274
(4-benzylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 685910
(3R)-1-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-N-propylpiperidine-3-carboxamide
CID 95138868
N-benzyl-1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperidine-4-carboxamide
CID 41305146
[(3R)-3-aminopyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 81469860

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-anilinopiperidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
The IUPAC name of [(3R)-3-anilinopiperidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (CID 42533324) is [(3R)-3-anilinopiperidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone.
What is the SMILES notation for [(3R)-3-anilinopiperidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
The canonical SMILES for [(3R)-3-anilinopiperidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone is O=C(c1cc2c(s1)CCCCC2)N1CCC[C@@H](Nc2ccccc2)C1.
What is the InChIKey of [(3R)-3-anilinopiperidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
The InChIKey is YJDIYAJPSAYPNC-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26N2OS/c24-21(20-14-16-8-3-1-6-12-19(16)25-20)23-13-7-11-18(15-23)22-17-9-4-2-5-10-17/h2,4-5,9-10,14,18,22H,1,3,6-8,11-13,15H2/t18-/m1/s1.
What are the key properties of [(3R)-3-anilinopiperidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
[(3R)-3-anilinopiperidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone has a molecular weight of 354.52 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-anilinopiperidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone is sourced from PubChem (CID 42533324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).