3-[2,5-dimethyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrol-1-yl]thiolane 1,1-dioxide

C17H23N3O2S2 — CID 17486482

IUPAC3-[2,5-dimethyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrol-1-yl]thiolane 1,1-dioxide
SMILESCc1cc(-c2csc(N3CCCC3)n2)c(C)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N3O2S2/c1-12-9-15(13(2)20(12)14-5-8-24(21,22)11-14)16-10-23-17(18-16)19-6-3-4-7-19/h9-10,14H,3-8,11H2,1-2H3
InChIKeyNCPARXAZHLVYTI-UHFFFAOYSA-N
MW365.52 g/mol
LogP3.19
Rot. Bonds3

About 3-[2,5-dimethyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrol-1-yl]thiolane 1,1-dioxide

3-[2,5-dimethyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrol-1-yl]thiolane 1,1-dioxide (PubChem CID 17486482) has the molecular formula C17H23N3O2S2 and a molecular weight of 365.52 g/mol. Its IUPAC name is 3-[2,5-dimethyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[2,5-dimethyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrol-1-yl]thiolane 1,1-dioxide
PubChem CID17486482
Molecular FormulaC17H23N3O2S2
Molecular Weight365.52 g/mol
Exact Mass365.12
IUPAC Name3-[2,5-dimethyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrol-1-yl]thiolane 1,1-dioxide
SMILESCc1cc(-c2csc(N3CCCC3)n2)c(C)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N3O2S2/c1-12-9-15(13(2)20(12)14-5-8-24(21,22)11-14)16-10-23-17(18-16)19-6-3-4-7-19/h9-10,14H,3-8,11H2,1-2H3
InChIKeyNCPARXAZHLVYTI-UHFFFAOYSA-N
XLogP3.19
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]morpholine
CID 17443525
3-[2,5-dimethyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrol-1-yl]-5-methyl-1,2-oxazole
CID 7602102
3-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]thiolane 1,1-dioxide
CID 133383433
N-cyclopentyl-4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-amine
CID 8961705
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 42903932
4-(2,5-dimethylphenyl)-2-piperidin-1-yl-1,3-thiazole
CID 23741861
[(3S)-1,1-dioxothiolan-3-yl]-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 94168144
4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole
CID 7529140
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-methylsulfanylethanone
CID 94157805
N-benzyl-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3-methyl-6H-1,3,4-thiadiazin-2-imine
CID 24512160
4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole
CID 4785495
4-[2,5-dimethyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 42998335

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dimethyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[2,5-dimethyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrol-1-yl]thiolane 1,1-dioxide (CID 17486482) is 3-[2,5-dimethyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[2,5-dimethyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[2,5-dimethyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrol-1-yl]thiolane 1,1-dioxide is Cc1cc(-c2csc(N3CCCC3)n2)c(C)n1C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[2,5-dimethyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrol-1-yl]thiolane 1,1-dioxide?
The InChIKey is NCPARXAZHLVYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S2/c1-12-9-15(13(2)20(12)14-5-8-24(21,22)11-14)16-10-23-17(18-16)19-6-3-4-7-19/h9-10,14H,3-8,11H2,1-2H3.
What are the key properties of 3-[2,5-dimethyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrol-1-yl]thiolane 1,1-dioxide?
3-[2,5-dimethyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrol-1-yl]thiolane 1,1-dioxide has a molecular weight of 365.52 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dimethyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 17486482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).