1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-methyl-5-oxo-N-pentylpyrrolidine-3-carboxamide

C20H27N3O3S — CID 154820044

IUPAC1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-methyl-5-oxo-N-pentylpyrrolidine-3-carboxamide
SMILESCCCCCN(C)C(=O)C1CC(=O)N(c2nc3ccc(OCC)cc3s2)C1
InChIInChI=1S/C20H27N3O3S/c1-4-6-7-10-22(3)19(25)14-11-18(24)23(13-14)20-21-16-9-8-15(26-5-2)12-17(16)27-20/h8-9,12,14H,4-7,10-11,13H2,1-3H3
InChIKeyLKLFZFVUNMOURK-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.70
Rot. Bonds8

About 1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-methyl-5-oxo-N-pentylpyrrolidine-3-carboxamide

1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-methyl-5-oxo-N-pentylpyrrolidine-3-carboxamide (PubChem CID 154820044) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-methyl-5-oxo-N-pentylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-methyl-5-oxo-N-pentylpyrrolidine-3-carboxamide
PubChem CID154820044
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-methyl-5-oxo-N-pentylpyrrolidine-3-carboxamide
SMILESCCCCCN(C)C(=O)C1CC(=O)N(c2nc3ccc(OCC)cc3s2)C1
InChIInChI=1S/C20H27N3O3S/c1-4-6-7-10-22(3)19(25)14-11-18(24)23(13-14)20-21-16-9-8-15(26-5-2)12-17(16)27-20/h8-9,12,14H,4-7,10-11,13H2,1-3H3
InChIKeyLKLFZFVUNMOURK-UHFFFAOYSA-N
XLogP3.70
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 9003928
1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 154823529
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-2-one
CID 154566228
(2-fluorophenyl)methyl (3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 7366241
N-(1-benzylcyclopropyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 155492566
(4-nitrophenyl)methyl 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 2983175
N-[(4-cyanophenyl)methyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 154820368
1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxamide
CID 154571378
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120469
1-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 108810021
1-(2,6-diethylphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 108769810
1-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 6494505

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-methyl-5-oxo-N-pentylpyrrolidine-3-carboxamide?
The IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-methyl-5-oxo-N-pentylpyrrolidine-3-carboxamide (CID 154820044) is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-methyl-5-oxo-N-pentylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-methyl-5-oxo-N-pentylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-methyl-5-oxo-N-pentylpyrrolidine-3-carboxamide is CCCCCN(C)C(=O)C1CC(=O)N(c2nc3ccc(OCC)cc3s2)C1.
What is the InChIKey of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-methyl-5-oxo-N-pentylpyrrolidine-3-carboxamide?
The InChIKey is LKLFZFVUNMOURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-4-6-7-10-22(3)19(25)14-11-18(24)23(13-14)20-21-16-9-8-15(26-5-2)12-17(16)27-20/h8-9,12,14H,4-7,10-11,13H2,1-3H3.
What are the key properties of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-methyl-5-oxo-N-pentylpyrrolidine-3-carboxamide?
1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-methyl-5-oxo-N-pentylpyrrolidine-3-carboxamide has a molecular weight of 389.52 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-methyl-5-oxo-N-pentylpyrrolidine-3-carboxamide is sourced from PubChem (CID 154820044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).