N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylquinoline-4-carboxamide

C32H32N4O3S — CID 43998981

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylquinoline-4-carboxamide
SMILESCCOc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3cc(-c4ccccc4)nc4ccccc34)sc2c1
InChIInChI=1S/C32H32N4O3S/c1-2-39-24-13-14-28-30(21-24)40-32(34-28)36(16-8-15-35-17-19-38-20-18-35)31(37)26-22-29(23-9-4-3-5-10-23)33-27-12-7-6-11-25(26)27/h3-7,9-14,21-22H,2,8,15-20H2,1H3
InChIKeyFFRPARQEADDSAB-UHFFFAOYSA-N
MW552.70 g/mol
LogP6.28
Rot. Bonds9

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylquinoline-4-carboxamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylquinoline-4-carboxamide (PubChem CID 43998981) has the molecular formula C32H32N4O3S and a molecular weight of 552.70 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylquinoline-4-carboxamide
PubChem CID43998981
Molecular FormulaC32H32N4O3S
Molecular Weight552.70 g/mol
Exact Mass552.22
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylquinoline-4-carboxamide
SMILESCCOc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3cc(-c4ccccc4)nc4ccccc34)sc2c1
InChIInChI=1S/C32H32N4O3S/c1-2-39-24-13-14-28-30(21-24)40-32(34-28)36(16-8-15-35-17-19-38-20-18-35)31(37)26-22-29(23-9-4-3-5-10-23)33-27-12-7-6-11-25(26)27/h3-7,9-14,21-22H,2,8,15-20H2,1H3
InChIKeyFFRPARQEADDSAB-UHFFFAOYSA-N
XLogP6.28
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999001
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071009
2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-3-carboxamide;hydrochloride
CID 44935454
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-1-carboxamide;hydrochloride
CID 44935347
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138026
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138027
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide
CID 29070738
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-1-carboxamide;hydrochloride
CID 44935094
2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide
CID 29138009
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(2-morpholin-4-ylethyl)furan-3-carboxamide
CID 43998089
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,5-dimethyl-N-(2-morpholin-4-ylethyl)benzamide
CID 43997452
2-(4-ethoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 30715450

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylquinoline-4-carboxamide (CID 43998981) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylquinoline-4-carboxamide is CCOc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3cc(-c4ccccc4)nc4ccccc34)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylquinoline-4-carboxamide?
The InChIKey is FFRPARQEADDSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O3S/c1-2-39-24-13-14-28-30(21-24)40-32(34-28)36(16-8-15-35-17-19-38-20-18-35)31(37)26-22-29(23-9-4-3-5-10-23)33-27-12-7-6-11-25(26)27/h3-7,9-14,21-22H,2,8,15-20H2,1H3.
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylquinoline-4-carboxamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylquinoline-4-carboxamide has a molecular weight of 552.70 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 43998981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).