N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-1-methylsulfonylpiperidine-4-carbohydrazide

C18H27N3O4S2 — CID 26040079

IUPACN'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-1-methylsulfonylpiperidine-4-carbohydrazide
SMILESCS(=O)(=O)N1CCC(C(=O)NNC(=O)c2cc3c(s2)CCCCCC3)CC1
InChIInChI=1S/C18H27N3O4S2/c1-27(24,25)21-10-8-13(9-11-21)17(22)19-20-18(23)16-12-14-6-4-2-3-5-7-15(14)26-16/h12-13H,2-11H2,1H3,(H,19,22)(H,20,23)
InChIKeyOUOMVSCRGIWMGL-UHFFFAOYSA-N
MW413.57 g/mol
LogP1.84
Rot. Bonds3

About N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-1-methylsulfonylpiperidine-4-carbohydrazide

N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-1-methylsulfonylpiperidine-4-carbohydrazide (PubChem CID 26040079) has the molecular formula C18H27N3O4S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-1-methylsulfonylpiperidine-4-carbohydrazide.

Molecular Properties

Compound NameN'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-1-methylsulfonylpiperidine-4-carbohydrazide
PubChem CID26040079
Molecular FormulaC18H27N3O4S2
Molecular Weight413.57 g/mol
Exact Mass413.14
IUPAC NameN'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-1-methylsulfonylpiperidine-4-carbohydrazide
SMILESCS(=O)(=O)N1CCC(C(=O)NNC(=O)c2cc3c(s2)CCCCCC3)CC1
InChIInChI=1S/C18H27N3O4S2/c1-27(24,25)21-10-8-13(9-11-21)17(22)19-20-18(23)16-12-14-6-4-2-3-5-7-15(14)26-16/h12-13H,2-11H2,1H3,(H,19,22)(H,20,23)
InChIKeyOUOMVSCRGIWMGL-UHFFFAOYSA-N
XLogP1.84
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(1,1-dioxothiolane-3-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 55415997
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
(3R)-1-cyclopropyl-N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-5-oxopyrrolidine-3-carbohydrazide
CID 51932924
(3S)-1-cyclopropyl-N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-5-oxopyrrolidine-3-carbohydrazide
CID 51932925
1-(1,3-benzoxazol-2-yl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidine-4-carbohydrazide
CID 24607688
1-(2-phenoxyacetyl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidine-4-carbohydrazide
CID 55634767
N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbohydrazide
CID 46656696
N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)oxolane-2-carbohydrazide
CID 24644257
N-(1-ethylsulfonylpiperidin-4-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 31835472
N'-(3-piperidin-1-ylsulfonylbenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 26778436
N'-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbohydrazide
CID 46529172
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 24590497

Frequently Asked Questions

What is the IUPAC name of N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-1-methylsulfonylpiperidine-4-carbohydrazide?
The IUPAC name of N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-1-methylsulfonylpiperidine-4-carbohydrazide (CID 26040079) is N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-1-methylsulfonylpiperidine-4-carbohydrazide.
What is the SMILES notation for N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-1-methylsulfonylpiperidine-4-carbohydrazide?
The canonical SMILES for N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-1-methylsulfonylpiperidine-4-carbohydrazide is CS(=O)(=O)N1CCC(C(=O)NNC(=O)c2cc3c(s2)CCCCCC3)CC1.
What is the InChIKey of N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-1-methylsulfonylpiperidine-4-carbohydrazide?
The InChIKey is OUOMVSCRGIWMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S2/c1-27(24,25)21-10-8-13(9-11-21)17(22)19-20-18(23)16-12-14-6-4-2-3-5-7-15(14)26-16/h12-13H,2-11H2,1H3,(H,19,22)(H,20,23).
What are the key properties of N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-1-methylsulfonylpiperidine-4-carbohydrazide?
N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-1-methylsulfonylpiperidine-4-carbohydrazide has a molecular weight of 413.57 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-1-methylsulfonylpiperidine-4-carbohydrazide is sourced from PubChem (CID 26040079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).