1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethanone

C21H28N2O2S — CID 10022186

IUPAC1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethanone
SMILESO=C([C@H]1CSCN1C(=O)CC1CCCc2ccccc2C1)N1CCCC1
InChIInChI=1S/C21H28N2O2S/c24-20(13-16-6-5-9-17-7-1-2-8-18(17)12-16)23-15-26-14-19(23)21(25)22-10-3-4-11-22/h1-2,7-8,16,19H,3-6,9-15H2/t16?,19-/m1/s1
InChIKeyROGAPHOWRGLVQR-LRTDYKAYSA-N
MW372.53 g/mol
LogP3.10
Rot. Bonds3

About 1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethanone

1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethanone (PubChem CID 10022186) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethanone.

Molecular Properties

Compound Name1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethanone
PubChem CID10022186
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethanone
SMILESO=C([C@H]1CSCN1C(=O)CC1CCCc2ccccc2C1)N1CCCC1
InChIInChI=1S/C21H28N2O2S/c24-20(13-16-6-5-9-17-7-1-2-8-18(17)12-16)23-15-26-14-19(23)21(25)22-10-3-4-11-22/h1-2,7-8,16,19H,3-6,9-15H2/t16?,19-/m1/s1
InChIKeyROGAPHOWRGLVQR-LRTDYKAYSA-N
XLogP3.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethanone 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

2-[(6S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]acetic acid
CID 129362346
cyclopropyl-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]methanone
CID 42745619
2-(3,4-difluorophenyl)-1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]ethanone
CID 124512436
1-(4-aminopiperidin-1-yl)-2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethanone;hydrochloride
CID 119375839
2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]thiomorpholin-3-yl]acetic acid
CID 119210440
benzyl (4R)-4-(piperidine-1-carbonyl)-1,3-thiazolidine-3-carboxylate
CID 14556727
3,3-dimethyl-1-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]butan-1-one
CID 42749081
(2S)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 15021263
(2S)-1-[2-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 15021264
(2R)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 54196372
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidin-3-yl]ethanone
CID 71884806
4-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidine-3-carbonyl]benzoic acid
CID 119183486

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethanone?
The IUPAC name of 1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethanone (CID 10022186) is 1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethanone.
What is the SMILES notation for 1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethanone?
The canonical SMILES for 1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethanone is O=C([C@H]1CSCN1C(=O)CC1CCCc2ccccc2C1)N1CCCC1.
What is the InChIKey of 1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethanone?
The InChIKey is ROGAPHOWRGLVQR-LRTDYKAYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c24-20(13-16-6-5-9-17-7-1-2-8-18(17)12-16)23-15-26-14-19(23)21(25)22-10-3-4-11-22/h1-2,7-8,16,19H,3-6,9-15H2/t16?,19-/m1/s1.
What are the key properties of 1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethanone?
1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethanone has a molecular weight of 372.53 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethanone is sourced from PubChem (CID 10022186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).