4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone

C20H25N3OS — CID 9254705

IUPAC4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(c1cc2c(s1)CCCCCC2)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C20H25N3OS/c24-20(19-15-16-5-3-1-2-4-6-18(16)25-19)23-13-11-22(12-14-23)17-7-9-21-10-8-17/h7-10,15H,1-6,11-14H2
InChIKeyYVBCMLBTXFDFSA-UHFFFAOYSA-N
MW355.51 g/mol
LogP3.76
Rot. Bonds2

About 4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone

4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 9254705) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID9254705
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(c1cc2c(s1)CCCCCC2)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C20H25N3OS/c24-20(19-15-16-5-3-1-2-4-6-18(16)25-19)23-13-11-22(12-14-23)17-7-9-21-10-8-17/h7-10,15H,1-6,11-14H2
InChIKeyYVBCMLBTXFDFSA-UHFFFAOYSA-N
XLogP3.76
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-pyridin-1-ium-4-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 9254299
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226250
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(pyrrolidin-1-yl)methanone
CID 60644343
4,5-dihydrobenzo[g][1]benzothiol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 34452106
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 39855862
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
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 4827191
[4-(2-methoxyphenyl)piperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 7494639
1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119250756
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 110878490

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of 4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 9254705) is 4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for 4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for 4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone is O=C(c1cc2c(s1)CCCCCC2)N1CCN(c2ccncc2)CC1.
What is the InChIKey of 4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is YVBCMLBTXFDFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c24-20(19-15-16-5-3-1-2-4-6-18(16)25-19)23-13-11-22(12-14-23)17-7-9-21-10-8-17/h7-10,15H,1-6,11-14H2.
What are the key properties of 4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone?
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 355.51 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 9254705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).