N-[(4-cyanophenyl)methyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

C22H20N4O3S — CID 154820368

IUPACN-[(4-cyanophenyl)methyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc2nc(N3CC(C(=O)NCc4ccc(C#N)cc4)CC3=O)sc2c1
InChIInChI=1S/C22H20N4O3S/c1-2-29-17-7-8-18-19(10-17)30-22(25-18)26-13-16(9-20(26)27)21(28)24-12-15-5-3-14(11-23)4-6-15/h3-8,10,16H,2,9,12-13H2,1H3,(H,24,28)
InChIKeyCCLWHOBDMYIXLP-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.24
Rot. Bonds6

About N-[(4-cyanophenyl)methyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

N-[(4-cyanophenyl)methyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 154820368) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID154820368
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC NameN-[(4-cyanophenyl)methyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc2nc(N3CC(C(=O)NCc4ccc(C#N)cc4)CC3=O)sc2c1
InChIInChI=1S/C22H20N4O3S/c1-2-29-17-7-8-18-19(10-17)30-22(25-18)26-13-16(9-20(26)27)21(28)24-12-15-5-3-14(11-23)4-6-15/h3-8,10,16H,2,9,12-13H2,1H3,(H,24,28)
InChIKeyCCLWHOBDMYIXLP-UHFFFAOYSA-N
XLogP3.24
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)-5-oxo-N-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxamide
CID 154571378
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
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-2-one
CID 154566228
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]azetidine-3-carboxamide
CID 90604201
1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-methyl-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 154820044
1-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 6494505
N-(3H-benzimidazol-5-ylmethyl)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 155492188
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-(2,6-diethylphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 108769810
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120469

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (CID 154820368) is N-[(4-cyanophenyl)methyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is CCOc1ccc2nc(N3CC(C(=O)NCc4ccc(C#N)cc4)CC3=O)sc2c1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CCLWHOBDMYIXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-2-29-17-7-8-18-19(10-17)30-22(25-18)26-13-16(9-20(26)27)21(28)24-12-15-5-3-14(11-23)4-6-15/h3-8,10,16H,2,9,12-13H2,1H3,(H,24,28).
What are the key properties of N-[(4-cyanophenyl)methyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
N-[(4-cyanophenyl)methyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 154820368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).