N-[2-(4-hydroxyphenyl)ethyl]-2-(isoquinolin-1-ylamino)-1,3-benzothiazole-6-carboxamide

C25H20N4O2S — CID 117087850

IUPACN-[2-(4-hydroxyphenyl)ethyl]-2-(isoquinolin-1-ylamino)-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCc1ccc(O)cc1)c1ccc2nc(Nc3nccc4ccccc34)sc2c1
InChIInChI=1S/C25H20N4O2S/c30-19-8-5-16(6-9-19)11-13-27-24(31)18-7-10-21-22(15-18)32-25(28-21)29-23-20-4-2-1-3-17(20)12-14-26-23/h1-10,12,14-15,30H,11,13H2,(H,27,31)(H,26,28,29)
InChIKeyMUQRUXDTYWZVPF-UHFFFAOYSA-N
MW440.53 g/mol
LogP5.27
Rot. Bonds6

About N-[2-(4-hydroxyphenyl)ethyl]-2-(isoquinolin-1-ylamino)-1,3-benzothiazole-6-carboxamide

N-[2-(4-hydroxyphenyl)ethyl]-2-(isoquinolin-1-ylamino)-1,3-benzothiazole-6-carboxamide (PubChem CID 117087850) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-[2-(4-hydroxyphenyl)ethyl]-2-(isoquinolin-1-ylamino)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-(4-hydroxyphenyl)ethyl]-2-(isoquinolin-1-ylamino)-1,3-benzothiazole-6-carboxamide
PubChem CID117087850
Molecular FormulaC25H20N4O2S
Molecular Weight440.53 g/mol
Exact Mass440.13
IUPAC NameN-[2-(4-hydroxyphenyl)ethyl]-2-(isoquinolin-1-ylamino)-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCc1ccc(O)cc1)c1ccc2nc(Nc3nccc4ccccc34)sc2c1
InChIInChI=1S/C25H20N4O2S/c30-19-8-5-16(6-9-19)11-13-27-24(31)18-7-10-21-22(15-18)32-25(28-21)29-23-20-4-2-1-3-17(20)12-14-26-23/h1-10,12,14-15,30H,11,13H2,(H,27,31)(H,26,28,29)
InChIKeyMUQRUXDTYWZVPF-UHFFFAOYSA-N
XLogP5.27
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-hydroxyphenyl)ethyl]-2-(pyridin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117093091
N-[2-(4-methoxyphenyl)ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117089794
N-propyl-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117087073
N-propyl-2-(pyridin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117092605
N-[2-(4-hydroxyphenyl)ethyl]naphthalene-2-carboxamide
CID 6624490
N-[2-(4-hydroxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide
CID 117085815
N-(2-phenoxyethyl)-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117088450
N-[2-[di(propan-2-yl)amino]ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117091922
N-(2-phenylethyl)quinoline-6-carboxamide
CID 2823262
3-(isoquinolin-1-ylamino)-N-propylbenzamide
CID 117091449
N-[2-(6-hydroxy-1,3-benzothiazol-2-yl)ethyl]benzamide
CID 57243108
4-[2-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]ethyl]phenol
CID 117082238

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-2-(isoquinolin-1-ylamino)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-2-(isoquinolin-1-ylamino)-1,3-benzothiazole-6-carboxamide (CID 117087850) is N-[2-(4-hydroxyphenyl)ethyl]-2-(isoquinolin-1-ylamino)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-(4-hydroxyphenyl)ethyl]-2-(isoquinolin-1-ylamino)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-(4-hydroxyphenyl)ethyl]-2-(isoquinolin-1-ylamino)-1,3-benzothiazole-6-carboxamide is O=C(NCCc1ccc(O)cc1)c1ccc2nc(Nc3nccc4ccccc34)sc2c1.
What is the InChIKey of N-[2-(4-hydroxyphenyl)ethyl]-2-(isoquinolin-1-ylamino)-1,3-benzothiazole-6-carboxamide?
The InChIKey is MUQRUXDTYWZVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S/c30-19-8-5-16(6-9-19)11-13-27-24(31)18-7-10-21-22(15-18)32-25(28-21)29-23-20-4-2-1-3-17(20)12-14-26-23/h1-10,12,14-15,30H,11,13H2,(H,27,31)(H,26,28,29).
What are the key properties of N-[2-(4-hydroxyphenyl)ethyl]-2-(isoquinolin-1-ylamino)-1,3-benzothiazole-6-carboxamide?
N-[2-(4-hydroxyphenyl)ethyl]-2-(isoquinolin-1-ylamino)-1,3-benzothiazole-6-carboxamide has a molecular weight of 440.53 g/mol, XLogP of 5.27, 6 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-(isoquinolin-1-ylamino)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 117087850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).