N-[(3-chloro-4-methylquinolin-2-yl)methyl]-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine

C20H25ClN2O3S — CID 112801174

IUPACN-[(3-chloro-4-methylquinolin-2-yl)methyl]-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine
SMILESCc1c(Cl)c(CN(CC2CCCO2)C2CCS(=O)(=O)C2)nc2ccccc12
InChIInChI=1S/C20H25ClN2O3S/c1-14-17-6-2-3-7-18(17)22-19(20(14)21)12-23(11-16-5-4-9-26-16)15-8-10-27(24,25)13-15/h2-3,6-7,15-16H,4-5,8-13H2,1H3
InChIKeyWYMSJFSLUOYYSG-UHFFFAOYSA-N
MW408.95 g/mol
LogP3.36
Rot. Bonds5

About N-[(3-chloro-4-methylquinolin-2-yl)methyl]-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine

N-[(3-chloro-4-methylquinolin-2-yl)methyl]-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine (PubChem CID 112801174) has the molecular formula C20H25ClN2O3S and a molecular weight of 408.95 g/mol. Its IUPAC name is N-[(3-chloro-4-methylquinolin-2-yl)methyl]-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylquinolin-2-yl)methyl]-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine
PubChem CID112801174
Molecular FormulaC20H25ClN2O3S
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC NameN-[(3-chloro-4-methylquinolin-2-yl)methyl]-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine
SMILESCc1c(Cl)c(CN(CC2CCCO2)C2CCS(=O)(=O)C2)nc2ccccc12
InChIInChI=1S/C20H25ClN2O3S/c1-14-17-6-2-3-7-18(17)22-19(20(14)21)12-23(11-16-5-4-9-26-16)15-8-10-27(24,25)13-15/h2-3,6-7,15-16H,4-5,8-13H2,1H3
InChIKeyWYMSJFSLUOYYSG-UHFFFAOYSA-N
XLogP3.36
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[(3-chloro-4-methylquinolin-2-yl)methyl]-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine 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

(3S)-N-[(2-chlorophenyl)methyl]-1,1-dioxo-N-[[(2R)-oxolan-2-yl]methyl]thiolan-3-amine
CID 124777743
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methylquinolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41170706
3-chloro-4-methyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]methyl]quinoline
CID 9440593
2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-N-phenylacetamide
CID 164663511
N-[(3-chloro-4-methylquinolin-2-yl)methyl]-N-ethylazetidin-3-amine
CID 66184494
2-[benzyl(propyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55409905
N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]acetamide
CID 112800421
(Z)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylethenesulfonamide
CID 92934602
(E)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylethenesulfonamide
CID 124840323
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40987402
2-[1-(2-chlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 78826405
N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[(2-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 55648628

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylquinolin-2-yl)methyl]-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine?
The IUPAC name of N-[(3-chloro-4-methylquinolin-2-yl)methyl]-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine (CID 112801174) is N-[(3-chloro-4-methylquinolin-2-yl)methyl]-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine.
What is the SMILES notation for N-[(3-chloro-4-methylquinolin-2-yl)methyl]-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine?
The canonical SMILES for N-[(3-chloro-4-methylquinolin-2-yl)methyl]-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine is Cc1c(Cl)c(CN(CC2CCCO2)C2CCS(=O)(=O)C2)nc2ccccc12.
What is the InChIKey of N-[(3-chloro-4-methylquinolin-2-yl)methyl]-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine?
The InChIKey is WYMSJFSLUOYYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3S/c1-14-17-6-2-3-7-18(17)22-19(20(14)21)12-23(11-16-5-4-9-26-16)15-8-10-27(24,25)13-15/h2-3,6-7,15-16H,4-5,8-13H2,1H3.
What are the key properties of N-[(3-chloro-4-methylquinolin-2-yl)methyl]-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine?
N-[(3-chloro-4-methylquinolin-2-yl)methyl]-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine has a molecular weight of 408.95 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylquinolin-2-yl)methyl]-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine is sourced from PubChem (CID 112801174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).