1-(3,5-dimethylphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide

C20H23N3O2S — CID 17120918

IUPAC1-(3,5-dimethylphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
SMILESCc1cc(C)cc(N2CC(C(=O)Nc3nc4c(s3)CCCC4)CC2=O)c1
InChIInChI=1S/C20H23N3O2S/c1-12-7-13(2)9-15(8-12)23-11-14(10-18(23)24)19(25)22-20-21-16-5-3-4-6-17(16)26-20/h7-9,14H,3-6,10-11H2,1-2H3,(H,21,22,25)
InChIKeyDUGMTQIIXKUSAB-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.63
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide

1-(3,5-dimethylphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 17120918) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
PubChem CID17120918
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name1-(3,5-dimethylphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
SMILESCc1cc(C)cc(N2CC(C(=O)Nc3nc4c(s3)CCCC4)CC2=O)c1
InChIInChI=1S/C20H23N3O2S/c1-12-7-13(2)9-15(8-12)23-11-14(10-18(23)24)19(25)22-20-21-16-5-3-4-6-17(16)26-20/h7-9,14H,3-6,10-11H2,1-2H3,(H,21,22,25)
InChIKeyDUGMTQIIXKUSAB-UHFFFAOYSA-N
XLogP3.63
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 33039214
(3R)-1-(4-ethoxyphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 7264060
1-(1,3-benzodioxol-5-yl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 46589752
1-(2-chlorophenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 112760934
1-(3,5-dimethylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17120874
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46565001
1-(2-fluorophenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 42891468
1-butyl-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 17082637
N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 90543641
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120937
(3S)-N-(4-acetamidophenyl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7220413
(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 51939881

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(3,5-dimethylphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide (CID 17120918) is 1-(3,5-dimethylphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3,5-dimethylphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide is Cc1cc(C)cc(N2CC(C(=O)Nc3nc4c(s3)CCCC4)CC2=O)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is DUGMTQIIXKUSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-12-7-13(2)9-15(8-12)23-11-14(10-18(23)24)19(25)22-20-21-16-5-3-4-6-17(16)26-20/h7-9,14H,3-6,10-11H2,1-2H3,(H,21,22,25).
What are the key properties of 1-(3,5-dimethylphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide?
1-(3,5-dimethylphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 369.49 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 17120918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).