2-acetamido-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]thiolane-3-carboxamide

C22H27ClFN3O4S — CID 138626922

IUPAC2-acetamido-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]thiolane-3-carboxamide
SMILESCC(=O)NC1SCCC1C(=O)NC1C[C@H](NC(=O)COc2ccc(Cl)c(F)c2)C2CCC12
InChIInChI=1S/C22H27ClFN3O4S/c1-11(28)25-22-15(6-7-32-22)21(30)27-19-9-18(13-3-4-14(13)19)26-20(29)10-31-12-2-5-16(23)17(24)8-12/h2,5,8,13-15,18-19,22H,3-4,6-7,9-10H2,1H3,(H,25,28)(H,26,29)(H,27,30)/t13?,14?,15?,18-,19?,22?/m0/s1
InChIKeyAIZXZQUGOHOLGJ-WLOCUNRVSA-N
MW483.99 g/mol
LogP2.47
Rot. Bonds7

About 2-acetamido-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]thiolane-3-carboxamide

2-acetamido-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]thiolane-3-carboxamide (PubChem CID 138626922) has the molecular formula C22H27ClFN3O4S and a molecular weight of 483.99 g/mol. Its IUPAC name is 2-acetamido-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]thiolane-3-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]thiolane-3-carboxamide
PubChem CID138626922
Molecular FormulaC22H27ClFN3O4S
Molecular Weight483.99 g/mol
Exact Mass483.14
IUPAC Name2-acetamido-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]thiolane-3-carboxamide
SMILESCC(=O)NC1SCCC1C(=O)NC1C[C@H](NC(=O)COc2ccc(Cl)c(F)c2)C2CCC12
InChIInChI=1S/C22H27ClFN3O4S/c1-11(28)25-22-15(6-7-32-22)21(30)27-19-9-18(13-3-4-14(13)19)26-20(29)10-31-12-2-5-16(23)17(24)8-12/h2,5,8,13-15,18-19,22H,3-4,6-7,9-10H2,1H3,(H,25,28)(H,26,29)(H,27,30)/t13?,14?,15?,18-,19?,22?/m0/s1
InChIKeyAIZXZQUGOHOLGJ-WLOCUNRVSA-N
XLogP2.47
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.99
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-acetamido-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]thiolane-3-carboxamide 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

5-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-4-methylpiperidine-2-carboxamide
CID 138626804
N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 138626920
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-1-cyclopropyl-2,5-dimethylpyrrolidine-3-carboxamide
CID 138626825
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2,4-dimethyl-1,3-diazinane-5-carboxamide
CID 138626718
4-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-5-cycloheptyl-1,5-dimethylpyrazolidine-3-carboxamide
CID 138626713
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2-methoxy-4-methyl-1,3-thiazolidine-5-carboxamide
CID 138626927
N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-4-cycloheptyl-3-ethyl-1,2-oxazolidine-5-carboxamide
CID 138627078
[(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid
CID 155257001
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3-fluorothiolane-2-carboxamide
CID 142586245
(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-propan-2-ylphenyl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
CID 167012494
(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-1,3-thiazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
CID 167012292
N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-3-(difluoromethoxy)benzamide
CID 138626817

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]thiolane-3-carboxamide?
The IUPAC name of 2-acetamido-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]thiolane-3-carboxamide (CID 138626922) is 2-acetamido-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]thiolane-3-carboxamide.
What is the SMILES notation for 2-acetamido-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]thiolane-3-carboxamide?
The canonical SMILES for 2-acetamido-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]thiolane-3-carboxamide is CC(=O)NC1SCCC1C(=O)NC1C[C@H](NC(=O)COc2ccc(Cl)c(F)c2)C2CCC12.
What is the InChIKey of 2-acetamido-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]thiolane-3-carboxamide?
The InChIKey is AIZXZQUGOHOLGJ-WLOCUNRVSA-N. The full InChI is InChI=1S/C22H27ClFN3O4S/c1-11(28)25-22-15(6-7-32-22)21(30)27-19-9-18(13-3-4-14(13)19)26-20(29)10-31-12-2-5-16(23)17(24)8-12/h2,5,8,13-15,18-19,22H,3-4,6-7,9-10H2,1H3,(H,25,28)(H,26,29)(H,27,30)/t13?,14?,15?,18-,19?,22?/m0/s1.
What are the key properties of 2-acetamido-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]thiolane-3-carboxamide?
2-acetamido-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]thiolane-3-carboxamide has a molecular weight of 483.99 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]thiolane-3-carboxamide is sourced from PubChem (CID 138626922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).