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

C23H28N2O2S — CID 32770850

IUPAC(4-ethylphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]methanone
SMILESCCc1ccc(C(=O)N2CCN(C(=O)c3cc4c(s3)CCCCC4)CC2)cc1
InChIInChI=1S/C23H28N2O2S/c1-2-17-8-10-18(11-9-17)22(26)24-12-14-25(15-13-24)23(27)21-16-19-6-4-3-5-7-20(19)28-21/h8-11,16H,2-7,12-15H2,1H3
InChIKeyUVCMIXNMNONKPI-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.18
Rot. Bonds3

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

(4-ethylphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]methanone (PubChem CID 32770850) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is (4-ethylphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-ethylphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]methanone
PubChem CID32770850
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Name(4-ethylphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]methanone
SMILESCCc1ccc(C(=O)N2CCN(C(=O)c3cc4c(s3)CCCCC4)CC2)cc1
InChIInChI=1S/C23H28N2O2S/c1-2-17-8-10-18(11-9-17)22(26)24-12-14-25(15-13-24)23(27)21-16-19-6-4-3-5-7-20(19)28-21/h8-11,16H,2-7,12-15H2,1H3
InChIKeyUVCMIXNMNONKPI-UHFFFAOYSA-N
XLogP4.18
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

phenyl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 7792036
[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 37437952
[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 37439394
(4-benzylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 685910
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 110878490
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-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80703397
(4-hydroxy-4-methylpiperidin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 80707284
2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetic acid
CID 43521458
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 90484147
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9254705
(4-pyridin-1-ium-4-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 9254299

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of (4-ethylphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]methanone (CID 32770850) is (4-ethylphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-ethylphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-ethylphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]methanone is CCc1ccc(C(=O)N2CCN(C(=O)c3cc4c(s3)CCCCC4)CC2)cc1.
What is the InChIKey of (4-ethylphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]methanone?
The InChIKey is UVCMIXNMNONKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-2-17-8-10-18(11-9-17)22(26)24-12-14-25(15-13-24)23(27)21-16-19-6-4-3-5-7-20(19)28-21/h8-11,16H,2-7,12-15H2,1H3.
What are the key properties of (4-ethylphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]methanone?
(4-ethylphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]methanone has a molecular weight of 396.56 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 32770850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).