N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C22H24N4O4S — CID 55635690

IUPACN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c(N2CC(C(=O)NCCNc3nc4ccccc4s3)CC2=O)c1
InChIInChI=1S/C22H24N4O4S/c1-29-15-7-8-18(30-2)17(12-15)26-13-14(11-20(26)27)21(28)23-9-10-24-22-25-16-5-3-4-6-19(16)31-22/h3-8,12,14H,9-11,13H2,1-2H3,(H,23,28)(H,24,25)
InChIKeyJAOROLFCLXBXIG-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.89
Rot. Bonds8

About N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 55635690) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID55635690
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c(N2CC(C(=O)NCCNc3nc4ccccc4s3)CC2=O)c1
InChIInChI=1S/C22H24N4O4S/c1-29-15-7-8-18(30-2)17(12-15)26-13-14(11-20(26)27)21(28)23-9-10-24-22-25-16-5-3-4-6-19(16)31-22/h3-8,12,14H,9-11,13H2,1-2H3,(H,23,28)(H,24,25)
InChIKeyJAOROLFCLXBXIG-UHFFFAOYSA-N
XLogP2.89
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 94144468
(3R)-1-(2,5-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 94039761
(3R)-1-(2,5-dimethoxyphenyl)-N-hexyl-5-oxopyrrolidine-3-carboxamide
CID 9394742
1-(2-methoxy-5-methylphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17191964
1-(2,4-dimethoxyphenyl)-N-[2-(methylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 119500040
methyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetate
CID 9395060
N-[2-(4-methoxyphenoxy)ethyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 24624710
(3R)-1-(2-methoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 25374869
1-(2-methoxy-5-methylphenyl)-N-[2-(methylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 119501870
1-(2,5-dimethoxyphenyl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 84504606
3-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-diethylazanium
CID 9396235
1-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50879989

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 55635690) is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(OC)c(N2CC(C(=O)NCCNc3nc4ccccc4s3)CC2=O)c1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is JAOROLFCLXBXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-29-15-7-8-18(30-2)17(12-15)26-13-14(11-20(26)27)21(28)23-9-10-24-22-25-16-5-3-4-6-19(16)31-22/h3-8,12,14H,9-11,13H2,1-2H3,(H,23,28)(H,24,25).
What are the key properties of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 440.53 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55635690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).