N-benzyl-1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperidine-4-carboxamide

C24H30N2O2S — CID 41305146

IUPACN-benzyl-1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperidine-4-carboxamide
SMILESO=C(NCc1ccccc1)C1CCN(C(=O)c2cc3c(s2)CCCCCC3)CC1
InChIInChI=1S/C24H30N2O2S/c27-23(25-17-18-8-4-3-5-9-18)19-12-14-26(15-13-19)24(28)22-16-20-10-6-1-2-7-11-21(20)29-22/h3-5,8-9,16,19H,1-2,6-7,10-15,17H2,(H,25,27)
InChIKeyKEWBGMHLHXVEGS-UHFFFAOYSA-N
MW410.58 g/mol
LogP4.58
Rot. Bonds4

About N-benzyl-1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperidine-4-carboxamide

N-benzyl-1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperidine-4-carboxamide (PubChem CID 41305146) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is N-benzyl-1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperidine-4-carboxamide
PubChem CID41305146
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC NameN-benzyl-1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperidine-4-carboxamide
SMILESO=C(NCc1ccccc1)C1CCN(C(=O)c2cc3c(s2)CCCCCC3)CC1
InChIInChI=1S/C24H30N2O2S/c27-23(25-17-18-8-4-3-5-9-18)19-12-14-26(15-13-19)24(28)22-16-20-10-6-1-2-7-11-21(20)29-22/h3-5,8-9,16,19H,1-2,6-7,10-15,17H2,(H,25,27)
InChIKeyKEWBGMHLHXVEGS-UHFFFAOYSA-N
XLogP4.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-benzyl-1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperidine-4-carboxamide with MolForge

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Related Compounds

pyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 55527772
N-(3-ethoxypropyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide
CID 86982203
phenyl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 7792036
(5S)-N-(pyridin-4-ylmethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108892
(4-benzylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 685910
1-(2-phenoxyacetyl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidine-4-carbohydrazide
CID 55634767
N-(2-phenylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 71836483
[(3R)-3-anilinopiperidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 42533324
(4-aminopiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43556243
2-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53188051
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyrrol-1-ylpiperidin-1-yl)methanone
CID 71881880
[4-(bromomethyl)piperidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 80678205

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-benzyl-1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperidine-4-carboxamide (CID 41305146) is N-benzyl-1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-benzyl-1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperidine-4-carboxamide is O=C(NCc1ccccc1)C1CCN(C(=O)c2cc3c(s2)CCCCCC3)CC1.
What is the InChIKey of N-benzyl-1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperidine-4-carboxamide?
The InChIKey is KEWBGMHLHXVEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2S/c27-23(25-17-18-8-4-3-5-9-18)19-12-14-26(15-13-19)24(28)22-16-20-10-6-1-2-7-11-21(20)29-22/h3-5,8-9,16,19H,1-2,6-7,10-15,17H2,(H,25,27).
What are the key properties of N-benzyl-1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperidine-4-carboxamide?
N-benzyl-1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperidine-4-carboxamide has a molecular weight of 410.58 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 41305146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).