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

C17H25NO2S — CID 80703397

IUPAC4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)c2cc3c(s2)CCCCCC3)CC1
InChIInChI=1S/C17H25NO2S/c1-17(20)8-10-18(11-9-17)16(19)15-12-13-6-4-2-3-5-7-14(13)21-15/h12,20H,2-11H2,1H3
InChIKeyTWAJXCORRCDSDQ-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.39
Rot. Bonds1

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

4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone (PubChem CID 80703397) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone
PubChem CID80703397
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)c2cc3c(s2)CCCCCC3)CC1
InChIInChI=1S/C17H25NO2S/c1-17(20)8-10-18(11-9-17)16(19)15-12-13-6-4-2-3-5-7-14(13)21-15/h12,20H,2-11H2,1H3
InChIKeyTWAJXCORRCDSDQ-UHFFFAOYSA-N
XLogP3.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(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-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80706890
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103745626
1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119250756
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(pyrrolidin-1-yl)methanone
CID 60644343
6-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175427
1,4-diazepan-1-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
CID 119415407
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(3-methylpyrrolidin-1-yl)methanone
CID 86877317
(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
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 110878490
pyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 55527772

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The IUPAC name of 4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone (CID 80703397) is 4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for 4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The canonical SMILES for 4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone is CC1(O)CCN(C(=O)c2cc3c(s2)CCCCCC3)CC1.
What is the InChIKey of 4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The InChIKey is TWAJXCORRCDSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-17(20)8-10-18(11-9-17)16(19)15-12-13-6-4-2-3-5-7-14(13)21-15/h12,20H,2-11H2,1H3.
What are the key properties of 4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone has a molecular weight of 307.46 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 80703397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).