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

C20H23N3O3S — CID 7264060

IUPAC(3R)-1-(4-ethoxyphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2C[C@H](C(=O)Nc3nc4c(s3)CCCC4)CC2=O)cc1
InChIInChI=1S/C20H23N3O3S/c1-2-26-15-9-7-14(8-10-15)23-12-13(11-18(23)24)19(25)22-20-21-16-5-3-4-6-17(16)27-20/h7-10,13H,2-6,11-12H2,1H3,(H,21,22,25)/t13-/m1/s1
InChIKeyBKWIYSWIFVSLHX-CYBMUJFWSA-N
MW385.49 g/mol
LogP3.41
Rot. Bonds5

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

(3R)-1-(4-ethoxyphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 7264060) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is (3R)-1-(4-ethoxyphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(4-ethoxyphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
PubChem CID7264060
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name(3R)-1-(4-ethoxyphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2C[C@H](C(=O)Nc3nc4c(s3)CCCC4)CC2=O)cc1
InChIInChI=1S/C20H23N3O3S/c1-2-26-15-9-7-14(8-10-15)23-12-13(11-18(23)24)19(25)22-20-21-16-5-3-4-6-17(16)27-20/h7-10,13H,2-6,11-12H2,1H3,(H,21,22,25)/t13-/m1/s1
InChIKeyBKWIYSWIFVSLHX-CYBMUJFWSA-N
XLogP3.41
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
1-(3,5-dimethylphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 17120918
(3S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40964252
1-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 6494505
1-(4-ethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 6494518
(3R)-1-(4-ethoxyphenyl)-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7337440
(3S)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7337465
(3S)-1-(4-ethoxyphenyl)-N-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 988212
(3R)-1-(4-ethoxyphenyl)-N-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 988215
N-(4-acetamidophenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3342359
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-(4-ethoxyphenyl)-5-oxo-N-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-3-carboxamide
CID 17498477

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-ethoxyphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(4-ethoxyphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide (CID 7264060) is (3R)-1-(4-ethoxyphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(4-ethoxyphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(4-ethoxyphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide is CCOc1ccc(N2C[C@H](C(=O)Nc3nc4c(s3)CCCC4)CC2=O)cc1.
What is the InChIKey of (3R)-1-(4-ethoxyphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is BKWIYSWIFVSLHX-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-2-26-15-9-7-14(8-10-15)23-12-13(11-18(23)24)19(25)22-20-21-16-5-3-4-6-17(16)27-20/h7-10,13H,2-6,11-12H2,1H3,(H,21,22,25)/t13-/m1/s1.
What are the key properties of (3R)-1-(4-ethoxyphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide?
(3R)-1-(4-ethoxyphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 385.49 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-ethoxyphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 7264060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).