N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide

C22H23N3O2S — CID 46951731

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)N1CC(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)CC1=O
InChIInChI=1S/C22H23N3O2S/c1-22(2,3)25-13-15(12-19(25)26)20(27)23-16-8-6-7-14(11-16)21-24-17-9-4-5-10-18(17)28-21/h4-11,15H,12-13H2,1-3H3,(H,23,27)
InChIKeyQZBUNBBZDMZVHM-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.55
Rot. Bonds3

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 46951731) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
PubChem CID46951731
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)N1CC(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)CC1=O
InChIInChI=1S/C22H23N3O2S/c1-22(2,3)25-13-15(12-19(25)26)20(27)23-16-8-6-7-14(11-16)21-24-17-9-4-5-10-18(17)28-21/h4-11,15H,12-13H2,1-3H3,(H,23,27)
InChIKeyQZBUNBBZDMZVHM-UHFFFAOYSA-N
XLogP4.55
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butyl-5-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]pyrrolidine-3-carboxamide
CID 108751465
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methylidenespiro[3.3]heptane-6-carboxamide
CID 154850942
1-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]piperidine-3-carboxamide
CID 16828948
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decane-8-carboxamide
CID 56581473
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
CID 2303166
1-tert-butyl-5-oxo-N-pyridin-3-ylpyrrolidine-3-carboxamide
CID 17081125
1-tert-butyl-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17081152
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-oxoazepan-1-yl)acetamide
CID 34289832
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 5067994
(3R)-1-tert-butyl-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 9352493
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 3953542
S-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate
CID 16949140

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide (CID 46951731) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide is CC(C)(C)N1CC(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)CC1=O.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is QZBUNBBZDMZVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-22(2,3)25-13-15(12-19(25)26)20(27)23-16-8-6-7-14(11-16)21-24-17-9-4-5-10-18(17)28-21/h4-11,15H,12-13H2,1-3H3,(H,23,27).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 393.51 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46951731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).