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

C23H26N4O3S — CID 117085815

IUPACN-[2-(4-hydroxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCc1ccc(O)cc1)c1ccc2nc(NCCCN3CCCC3=O)sc2c1
InChIInChI=1S/C23H26N4O3S/c28-18-7-4-16(5-8-18)10-12-24-22(30)17-6-9-19-20(15-17)31-23(26-19)25-11-2-14-27-13-1-3-21(27)29/h4-9,15,28H,1-3,10-14H2,(H,24,30)(H,25,26)
InChIKeyUWEQOTYGRMEMRF-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.40
Rot. Bonds9

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

N-[2-(4-hydroxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide (PubChem CID 117085815) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[2-(4-hydroxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-(4-hydroxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide
PubChem CID117085815
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC NameN-[2-(4-hydroxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCc1ccc(O)cc1)c1ccc2nc(NCCCN3CCCC3=O)sc2c1
InChIInChI=1S/C23H26N4O3S/c28-18-7-4-16(5-8-18)10-12-24-22(30)17-6-9-19-20(15-17)31-23(26-19)25-11-2-14-27-13-1-3-21(27)29/h4-9,15,28H,1-3,10-14H2,(H,24,30)(H,25,26)
InChIKeyUWEQOTYGRMEMRF-UHFFFAOYSA-N
XLogP3.40
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.40
H-Bond Donors ≤ 53
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-methoxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide
CID 117094377
2-[3-(2-oxopyrrolidin-1-yl)propylamino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide
CID 117090279
N-(1H-benzimidazol-2-ylmethyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide
CID 117094575
2-[(1-benzylpiperidin-4-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide
CID 117083071
N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2,3-benzothiadiazole-5-carboxamide
CID 6620451
1-[3-[(6-nitro-1,3-benzothiazol-2-yl)amino]propyl]azepan-2-one
CID 78809585
N-[2-(4-hydroxyphenyl)ethyl]-2-(pyridin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117093091
2-(6-morpholin-4-yl-3-pyridinyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide
CID 117093864
N-[2-(4-hydroxyphenyl)ethyl]-2-(isoquinolin-1-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117087850
6-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]naphthalene-2-carboxamide
CID 24949519
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyridine-4-carboxamide
CID 117094373
3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802534

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide (CID 117085815) is N-[2-(4-hydroxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-(4-hydroxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-(4-hydroxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide is O=C(NCCc1ccc(O)cc1)c1ccc2nc(NCCCN3CCCC3=O)sc2c1.
What is the InChIKey of N-[2-(4-hydroxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide?
The InChIKey is UWEQOTYGRMEMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c28-18-7-4-16(5-8-18)10-12-24-22(30)17-6-9-19-20(15-17)31-23(26-19)25-11-2-14-27-13-1-3-21(27)29/h4-9,15,28H,1-3,10-14H2,(H,24,30)(H,25,26).
What are the key properties of N-[2-(4-hydroxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide?
N-[2-(4-hydroxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 117085815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).