[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone

C20H28N2O3S — CID 1246967

IUPAC[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
SMILESO=C(c1cc2c(s1)CCCCCC2)N1CCN(C(=O)[C@H]2CCCO2)CC1
InChIInChI=1S/C20H28N2O3S/c23-19(16-7-5-13-25-16)21-9-11-22(12-10-21)20(24)18-14-15-6-3-1-2-4-8-17(15)26-18/h14,16H,1-13H2/t16-/m1/s1
InChIKeyBROLUEXOYHNVIU-MRXNPFEDSA-N
MW376.52 g/mol
LogP2.87
Rot. Bonds2

About [4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone

[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone (PubChem CID 1246967) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is [4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone.

Molecular Properties

Compound Name[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
PubChem CID1246967
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
SMILESO=C(c1cc2c(s1)CCCCCC2)N1CCN(C(=O)[C@H]2CCCO2)CC1
InChIInChI=1S/C20H28N2O3S/c23-19(16-7-5-13-25-16)21-9-11-22(12-10-21)20(24)18-14-15-6-3-1-2-4-8-17(15)26-18/h14,16H,1-13H2/t16-/m1/s1
InChIKeyBROLUEXOYHNVIU-MRXNPFEDSA-N
XLogP2.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)oxolane-2-carbohydrazide
CID 24644257
[4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51144850
(4-aminopiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43556243
phenyl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 7792036
(4-aminopiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119376648
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(pyrrolidin-1-yl)methanone
CID 60644343
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(3-methylpyrrolidin-1-yl)methanone
CID 86877317
[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51144873
[(3R)-3-aminopyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 81469860
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 110878490
(4-ethylphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 32770850
[2-(bromomethyl)morpholin-4-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 81210960

Frequently Asked Questions

What is the IUPAC name of [4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone?
The IUPAC name of [4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone (CID 1246967) is [4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone.
What is the SMILES notation for [4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone?
The canonical SMILES for [4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone is O=C(c1cc2c(s1)CCCCCC2)N1CCN(C(=O)[C@H]2CCCO2)CC1.
What is the InChIKey of [4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone?
The InChIKey is BROLUEXOYHNVIU-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H28N2O3S/c23-19(16-7-5-13-25-16)21-9-11-22(12-10-21)20(24)18-14-15-6-3-1-2-4-8-17(15)26-18/h14,16H,1-13H2/t16-/m1/s1.
What are the key properties of [4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone?
[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone has a molecular weight of 376.52 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone is sourced from PubChem (CID 1246967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).