N-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C31H32N4O4S — CID 46504535

IUPACN-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCOc1ccc(C2C(C(=O)Nc3nc4ccccc4s3)c3ccccc3C(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C31H32N4O4S/c1-2-39-22-13-11-21(12-14-22)28-27(29(36)33-31-32-25-9-5-6-10-26(25)40-31)23-7-3-4-8-24(23)30(37)35(28)16-15-34-17-19-38-20-18-34/h3-14,27-28H,2,15-20H2,1H3,(H,32,33,36)
InChIKeyUGIUWNKWXBGMAK-UHFFFAOYSA-N
MW556.69 g/mol
LogP4.95
Rot. Bonds8

About N-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

N-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 46504535) has the molecular formula C31H32N4O4S and a molecular weight of 556.69 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID46504535
Molecular FormulaC31H32N4O4S
Molecular Weight556.69 g/mol
Exact Mass556.21
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCOc1ccc(C2C(C(=O)Nc3nc4ccccc4s3)c3ccccc3C(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C31H32N4O4S/c1-2-39-22-13-11-21(12-14-22)28-27(29(36)33-31-32-25-9-5-6-10-26(25)40-31)23-7-3-4-8-24(23)30(37)35(28)16-15-34-17-19-38-20-18-34/h3-14,27-28H,2,15-20H2,1H3,(H,32,33,36)
InChIKeyUGIUWNKWXBGMAK-UHFFFAOYSA-N
XLogP4.95
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.69
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chlorophenyl)-3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 22421786
(3S,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 98183376
(3R,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 98183369
(3R,4S)-N-(1,3-benzothiazol-2-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 51717857
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4146150
4-benzoyl-5-(4-ethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4753569
1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
CID 71655731
N-(6-ethoxy-1,3-benzothiazol-2-yl)morpholine-4-carboxamide
CID 115581762
1-(3,3-diphenylpropyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea
CID 73356416
(3S,4R)-2-(2-morpholin-4-ylethyl)-1-oxo-3-(3-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 10874383
1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)urea
CID 86844358
2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 22334809

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 46504535) is N-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CCOc1ccc(C2C(C(=O)Nc3nc4ccccc4s3)c3ccccc3C(=O)N2CCN2CCOCC2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is UGIUWNKWXBGMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4S/c1-2-39-22-13-11-21(12-14-22)28-27(29(36)33-31-32-25-9-5-6-10-26(25)40-31)23-7-3-4-8-24(23)30(37)35(28)16-15-34-17-19-38-20-18-34/h3-14,27-28H,2,15-20H2,1H3,(H,32,33,36).
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 556.69 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 46504535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).