N-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]oxan-3-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

C22H34N2O3S — CID 155770362

IUPACN-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]oxan-3-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESO=C(NCC1(CN2CCC(O)C2)CCCOC1)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C22H34N2O3S/c25-18-8-10-24(13-18)15-22(9-5-11-27-16-22)14-23-21(26)20-12-17-6-3-1-2-4-7-19(17)28-20/h12,18,25H,1-11,13-16H2,(H,23,26)
InChIKeyDBCFSSXXKMNZDW-UHFFFAOYSA-N
MW406.59 g/mol
LogP3.00
Rot. Bonds5

About N-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]oxan-3-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

N-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]oxan-3-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (PubChem CID 155770362) has the molecular formula C22H34N2O3S and a molecular weight of 406.59 g/mol. Its IUPAC name is N-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]oxan-3-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]oxan-3-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
PubChem CID155770362
Molecular FormulaC22H34N2O3S
Molecular Weight406.59 g/mol
Exact Mass406.23
IUPAC NameN-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]oxan-3-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESO=C(NCC1(CN2CCC(O)C2)CCCOC1)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C22H34N2O3S/c25-18-8-10-24(13-18)15-22(9-5-11-27-16-22)14-23-21(26)20-12-17-6-3-1-2-4-7-19(17)28-20/h12,18,25H,1-11,13-16H2,(H,23,26)
InChIKeyDBCFSSXXKMNZDW-UHFFFAOYSA-N
XLogP3.00
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.59
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]oxan-3-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[[3-[(4-hydroxypiperidin-1-yl)methyl]oxan-3-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 155770383
N-[[1-[(dimethylamino)methyl]cyclobutyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide;N-[[1-[(dimethylamino)methyl]cyclohexyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide;N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide;N-[[1-[(3-hydroxypyrrolidin-1-yl)methyl]cyclopentyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide;N-[[1-(pyrrolidin-1-ylmethyl)cyclobutyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide;N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 158511984
N-[[1-(azetidin-1-ylmethyl)cyclopentyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 155770317
N-[(3-methyloxetan-3-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 78957753
N-[(1-aminocyclohexyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119404697
N-[[1-(bromomethyl)cyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 115456439
1-[[3-(hydroxymethyl)oxan-3-yl]methyl]pyrrolidin-3-ol
CID 63746761
N-[3-(4-hydroxypiperidin-1-yl)propyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 111434010
N-[[1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-5-carbonyl]cyclopentyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 155770375
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 120890583
N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 97010561
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 18157094

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]oxan-3-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The IUPAC name of N-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]oxan-3-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (CID 155770362) is N-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]oxan-3-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]oxan-3-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]oxan-3-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is O=C(NCC1(CN2CCC(O)C2)CCCOC1)c1cc2c(s1)CCCCCC2.
What is the InChIKey of N-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]oxan-3-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The InChIKey is DBCFSSXXKMNZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3S/c25-18-8-10-24(13-18)15-22(9-5-11-27-16-22)14-23-21(26)20-12-17-6-3-1-2-4-7-19(17)28-20/h12,18,25H,1-11,13-16H2,(H,23,26).
What are the key properties of N-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]oxan-3-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
N-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]oxan-3-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide has a molecular weight of 406.59 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]oxan-3-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is sourced from PubChem (CID 155770362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).