N-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-(thiophen-2-ylmethylsulfanyl)benzamide

C21H23NO2S2 — CID 97079831

IUPACN-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-(thiophen-2-ylmethylsulfanyl)benzamide
SMILESO=C(N[C@@H]1[C@H]2CCO[C@@H]2C12CCC2)c1ccccc1SCc1cccs1
InChIInChI=1S/C21H23NO2S2/c23-20(22-18-16-8-11-24-19(16)21(18)9-4-10-21)15-6-1-2-7-17(15)26-13-14-5-3-12-25-14/h1-3,5-7,12,16,18-19H,4,8-11,13H2,(H,22,23)/t16-,18-,19+/m1/s1
InChIKeyLHOYKFIYDMXTTQ-QRQLOZEOSA-N
MW385.55 g/mol
LogP4.73
Rot. Bonds5

About N-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-(thiophen-2-ylmethylsulfanyl)benzamide

N-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-(thiophen-2-ylmethylsulfanyl)benzamide (PubChem CID 97079831) has the molecular formula C21H23NO2S2 and a molecular weight of 385.55 g/mol. Its IUPAC name is N-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-(thiophen-2-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-(thiophen-2-ylmethylsulfanyl)benzamide
PubChem CID97079831
Molecular FormulaC21H23NO2S2
Molecular Weight385.55 g/mol
Exact Mass385.12
IUPAC NameN-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-(thiophen-2-ylmethylsulfanyl)benzamide
SMILESO=C(N[C@@H]1[C@H]2CCO[C@@H]2C12CCC2)c1ccccc1SCc1cccs1
InChIInChI=1S/C21H23NO2S2/c23-20(22-18-16-8-11-24-19(16)21(18)9-4-10-21)15-6-1-2-7-17(15)26-13-14-5-3-12-25-14/h1-3,5-7,12,16,18-19H,4,8-11,13H2,(H,22,23)/t16-,18-,19+/m1/s1
InChIKeyLHOYKFIYDMXTTQ-QRQLOZEOSA-N
XLogP4.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-(thiophen-2-ylmethylsulfanyl)benzamide with MolForge

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

Launch Full Analysis

Related Compounds

N,N-dimethyl-2-[[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
CID 109392456
N-piperidin-3-yl-2-(thiophen-2-ylmethylsulfanyl)benzamide;hydrochloride
CID 119426390
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109404339
N-butan-2-yl-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 43044656
N-[2-(ethylamino)-2-oxoethyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 9489372
N-[2-(ethylamino)ethyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide;hydrochloride
CID 119506712
N-prop-2-enyl-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 9399909
1-(3-hydroxy-3-phenylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea
CID 109396749
N-(2-phenylethyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 18283562
N-(4-pyrrolidin-1-ylphenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 18205229
methyl N-[4-[[2-(thiophen-2-ylmethylsulfanyl)benzoyl]amino]phenyl]carbamate
CID 55804766
N-(3-acetamidophenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 24513660

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-(thiophen-2-ylmethylsulfanyl)benzamide?
The IUPAC name of N-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-(thiophen-2-ylmethylsulfanyl)benzamide (CID 97079831) is N-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-(thiophen-2-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-(thiophen-2-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-(thiophen-2-ylmethylsulfanyl)benzamide is O=C(N[C@@H]1[C@H]2CCO[C@@H]2C12CCC2)c1ccccc1SCc1cccs1.
What is the InChIKey of N-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-(thiophen-2-ylmethylsulfanyl)benzamide?
The InChIKey is LHOYKFIYDMXTTQ-QRQLOZEOSA-N. The full InChI is InChI=1S/C21H23NO2S2/c23-20(22-18-16-8-11-24-19(16)21(18)9-4-10-21)15-6-1-2-7-17(15)26-13-14-5-3-12-25-14/h1-3,5-7,12,16,18-19H,4,8-11,13H2,(H,22,23)/t16-,18-,19+/m1/s1.
What are the key properties of N-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-(thiophen-2-ylmethylsulfanyl)benzamide?
N-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-(thiophen-2-ylmethylsulfanyl)benzamide has a molecular weight of 385.55 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-(thiophen-2-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 97079831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).