N-[2-(4-methoxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide

C24H28N4O3S — CID 117094377

IUPACN-[2-(4-methoxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3nc(NCCCN4CCCC4=O)sc3c2)cc1
InChIInChI=1S/C24H28N4O3S/c1-31-19-8-5-17(6-9-19)11-13-25-23(30)18-7-10-20-21(16-18)32-24(27-20)26-12-3-15-28-14-2-4-22(28)29/h5-10,16H,2-4,11-15H2,1H3,(H,25,30)(H,26,27)
InChIKeyUIWMXSLJNBQRGB-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.70
Rot. Bonds10

About N-[2-(4-methoxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide

N-[2-(4-methoxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide (PubChem CID 117094377) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide
PubChem CID117094377
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3nc(NCCCN4CCCC4=O)sc3c2)cc1
InChIInChI=1S/C24H28N4O3S/c1-31-19-8-5-17(6-9-19)11-13-25-23(30)18-7-10-20-21(16-18)32-24(27-20)26-12-3-15-28-14-2-4-22(28)29/h5-10,16H,2-4,11-15H2,1H3,(H,25,30)(H,26,27)
InChIKeyUIWMXSLJNBQRGB-UHFFFAOYSA-N
XLogP3.70
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-hydroxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide
CID 117085815
2-[3-(2-oxopyrrolidin-1-yl)propylamino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide
CID 117090279
6-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]naphthalene-2-carboxamide
CID 24949519
N-(1H-benzimidazol-2-ylmethyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide
CID 117094575
N-[2-(4-methoxyphenyl)ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117089794
2-[(1-benzylpiperidin-4-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide
CID 117083071
2-[(4-methoxyphenyl)methyl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 25478646
N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2,3-benzothiadiazole-5-carboxamide
CID 6620451
N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 117093321
1-[3-[(6-nitro-1,3-benzothiazol-2-yl)amino]propyl]azepan-2-one
CID 78809585
methyl 2-[2-(4-methoxyphenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxylate
CID 121080666
2-N-(4-methoxyphenyl)-5-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353639

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide (CID 117094377) is N-[2-(4-methoxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide is COc1ccc(CCNC(=O)c2ccc3nc(NCCCN4CCCC4=O)sc3c2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide?
The InChIKey is UIWMXSLJNBQRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-31-19-8-5-17(6-9-19)11-13-25-23(30)18-7-10-20-21(16-18)32-24(27-20)26-12-3-15-28-14-2-4-22(28)29/h5-10,16H,2-4,11-15H2,1H3,(H,25,30)(H,26,27).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide?
N-[2-(4-methoxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 452.58 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 117094377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).