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

C21H26N2O2S — CID 7494639

IUPAC[4-(2-methoxyphenyl)piperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cc3c(s2)CCCCC3)CC1
InChIInChI=1S/C21H26N2O2S/c1-25-18-9-6-5-8-17(18)22-11-13-23(14-12-22)21(24)20-15-16-7-3-2-4-10-19(16)26-20/h5-6,8-9,15H,2-4,7,10-14H2,1H3
InChIKeyJUQYJDMRZSHRQX-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.99
Rot. Bonds3

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

[4-(2-methoxyphenyl)piperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (PubChem CID 7494639) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is [4-(2-methoxyphenyl)piperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-methoxyphenyl)piperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
PubChem CID7494639
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name[4-(2-methoxyphenyl)piperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cc3c(s2)CCCCC3)CC1
InChIInChI=1S/C21H26N2O2S/c1-25-18-9-6-5-8-17(18)22-11-13-23(14-12-22)21(24)20-15-16-7-3-2-4-10-19(16)26-20/h5-6,8-9,15H,2-4,7,10-14H2,1H3
InChIKeyJUQYJDMRZSHRQX-UHFFFAOYSA-N
XLogP3.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 7792036
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 4827191
2,3-dihydro-1H-inden-5-yl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 9118183
(3-methoxy-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 91956550
(4-pyridin-1-ium-4-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 9254299
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 37439394
(8-fluoro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4855551
N-[(3R)-1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 97137286
(4-ethylphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 32770850
(4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 18283747
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80703397

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
The IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (CID 7494639) is [4-(2-methoxyphenyl)piperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone.
What is the SMILES notation for [4-(2-methoxyphenyl)piperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
The canonical SMILES for [4-(2-methoxyphenyl)piperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone is COc1ccccc1N1CCN(C(=O)c2cc3c(s2)CCCCC3)CC1.
What is the InChIKey of [4-(2-methoxyphenyl)piperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
The InChIKey is JUQYJDMRZSHRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-25-18-9-6-5-8-17(18)22-11-13-23(14-12-22)21(24)20-15-16-7-3-2-4-10-19(16)26-20/h5-6,8-9,15H,2-4,7,10-14H2,1H3.
What are the key properties of [4-(2-methoxyphenyl)piperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
[4-(2-methoxyphenyl)piperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone has a molecular weight of 370.52 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyphenyl)piperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone is sourced from PubChem (CID 7494639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).