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

C23H36N2O3S — CID 155770383

IUPACN-[[3-[(4-hydroxypiperidin-1-yl)methyl]oxan-3-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESO=C(NCC1(CN2CCC(O)CC2)CCCOC1)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C23H36N2O3S/c26-19-8-11-25(12-9-19)16-23(10-5-13-28-17-23)15-24-22(27)21-14-18-6-3-1-2-4-7-20(18)29-21/h14,19,26H,1-13,15-17H2,(H,24,27)
InChIKeyLDHHJQZKLISCDX-UHFFFAOYSA-N
MW420.62 g/mol
LogP3.39
Rot. Bonds5

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

N-[[3-[(4-hydroxypiperidin-1-yl)methyl]oxan-3-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (PubChem CID 155770383) has the molecular formula C23H36N2O3S and a molecular weight of 420.62 g/mol. Its IUPAC name is N-[[3-[(4-hydroxypiperidin-1-yl)methyl]oxan-3-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[(4-hydroxypiperidin-1-yl)methyl]oxan-3-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
PubChem CID155770383
Molecular FormulaC23H36N2O3S
Molecular Weight420.62 g/mol
Exact Mass420.24
IUPAC NameN-[[3-[(4-hydroxypiperidin-1-yl)methyl]oxan-3-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESO=C(NCC1(CN2CCC(O)CC2)CCCOC1)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C23H36N2O3S/c26-19-8-11-25(12-9-19)16-23(10-5-13-28-17-23)15-24-22(27)21-14-18-6-3-1-2-4-7-20(18)29-21/h14,19,26H,1-13,15-17H2,(H,24,27)
InChIKeyLDHHJQZKLISCDX-UHFFFAOYSA-N
XLogP3.39
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.62
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-hydroxypiperidin-1-yl)methyl]oxan-3-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The IUPAC name of N-[[3-[(4-hydroxypiperidin-1-yl)methyl]oxan-3-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (CID 155770383) is N-[[3-[(4-hydroxypiperidin-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-[(4-hydroxypiperidin-1-yl)methyl]oxan-3-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[[3-[(4-hydroxypiperidin-1-yl)methyl]oxan-3-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is O=C(NCC1(CN2CCC(O)CC2)CCCOC1)c1cc2c(s1)CCCCCC2.
What is the InChIKey of N-[[3-[(4-hydroxypiperidin-1-yl)methyl]oxan-3-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The InChIKey is LDHHJQZKLISCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O3S/c26-19-8-11-25(12-9-19)16-23(10-5-13-28-17-23)15-24-22(27)21-14-18-6-3-1-2-4-7-20(18)29-21/h14,19,26H,1-13,15-17H2,(H,24,27).
What are the key properties of N-[[3-[(4-hydroxypiperidin-1-yl)methyl]oxan-3-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
N-[[3-[(4-hydroxypiperidin-1-yl)methyl]oxan-3-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide has a molecular weight of 420.62 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-hydroxypiperidin-1-yl)methyl]oxan-3-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is sourced from PubChem (CID 155770383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).