N-(4-hydroxypentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

C16H25NO2S — CID 107300227

IUPACN-(4-hydroxypentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESCC(O)CCCNC(=O)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C16H25NO2S/c1-12(18)7-6-10-17-16(19)15-11-13-8-4-2-3-5-9-14(13)20-15/h11-12,18H,2-10H2,1H3,(H,17,19)
InChIKeyPKMCXOJWRKYHKW-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.30
Rot. Bonds5

About N-(4-hydroxypentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

N-(4-hydroxypentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (PubChem CID 107300227) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is N-(4-hydroxypentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxypentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
PubChem CID107300227
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC NameN-(4-hydroxypentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESCC(O)CCCNC(=O)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C16H25NO2S/c1-12(18)7-6-10-17-16(19)15-11-13-8-4-2-3-5-9-14(13)20-15/h11-12,18H,2-10H2,1H3,(H,17,19)
InChIKeyPKMCXOJWRKYHKW-UHFFFAOYSA-N
XLogP3.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 83030886
N-(3-hydroxypropyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43390164
4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-2-methylbutanoic acid
CID 80537337
N-(5-hydroxypentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 107319139
N-(5-hydroxypentyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 107319192
N-(2-hydroxyethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43389911
N-(4-hydroxy-2-methylbutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 66107982
N-(4-hydroxy-2-methylbutyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 66109055
N-(4-amino-4-sulfanylidenebutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 62666403
N-(3-cyanopropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 55209379
N-[3-(methylamino)-3-oxopropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 47356144
N-[3-(dimethylamino)propyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 86978151

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxypentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The IUPAC name of N-(4-hydroxypentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (CID 107300227) is N-(4-hydroxypentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-(4-hydroxypentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The canonical SMILES for N-(4-hydroxypentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is CC(O)CCCNC(=O)c1cc2c(s1)CCCCCC2.
What is the InChIKey of N-(4-hydroxypentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The InChIKey is PKMCXOJWRKYHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-12(18)7-6-10-17-16(19)15-11-13-8-4-2-3-5-9-14(13)20-15/h11-12,18H,2-10H2,1H3,(H,17,19).
What are the key properties of N-(4-hydroxypentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
N-(4-hydroxypentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide has a molecular weight of 295.45 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxypentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is sourced from PubChem (CID 107300227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).