pyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone

C20H28N2O2S — CID 55527772

IUPACpyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone
SMILESO=C(c1cc2c(s1)CCCCC2)N1CCC(C(=O)N2CCCC2)CC1
InChIInChI=1S/C20H28N2O2S/c23-19(21-10-4-5-11-21)15-8-12-22(13-9-15)20(24)18-14-16-6-2-1-3-7-17(16)25-18/h14-15H,1-13H2
InChIKeyGYIWTUDCOJDJPN-UHFFFAOYSA-N
MW360.52 g/mol
LogP3.49
Rot. Bonds2

About pyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone

pyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone (PubChem CID 55527772) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is pyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone
PubChem CID55527772
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Namepyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone
SMILESO=C(c1cc2c(s1)CCCCC2)N1CCC(C(=O)N2CCCC2)CC1
InChIInChI=1S/C20H28N2O2S/c23-19(21-10-4-5-11-21)15-8-12-22(13-9-15)20(24)18-14-16-6-2-1-3-7-17(16)25-18/h14-15H,1-13H2
InChIKeyGYIWTUDCOJDJPN-UHFFFAOYSA-N
XLogP3.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(pyrrolidin-1-yl)methanone
CID 60644343
piperidin-1-yl-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone
CID 71836586
(4-aminopiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43556243
(4-aminopiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119376648
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(3-methylpyrrolidin-1-yl)methanone
CID 86877317
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyrrol-1-ylpiperidin-1-yl)methanone
CID 71881880
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 55690908
[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 1246967
[(3R)-3-aminopyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 81469860
(3-aminopiperidin-1-yl)-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
CID 119378461
[(5R)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-pyrrolidin-1-ylmethanone
CID 95108666
1,4-diazepan-1-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
CID 119415407

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone?
The IUPAC name of pyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone (CID 55527772) is pyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone.
What is the SMILES notation for pyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone?
The canonical SMILES for pyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone is O=C(c1cc2c(s1)CCCCC2)N1CCC(C(=O)N2CCCC2)CC1.
What is the InChIKey of pyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone?
The InChIKey is GYIWTUDCOJDJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S/c23-19(21-10-4-5-11-21)15-8-12-22(13-9-15)20(24)18-14-16-6-2-1-3-7-17(16)25-18/h14-15H,1-13H2.
What are the key properties of pyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone?
pyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone has a molecular weight of 360.52 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 55527772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).