N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide

C25H30FN3O3S2 — CID 29069388

IUPACN-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide
SMILESCCOc1cccc2sc(N(CCCN3CCOCC3)C(=O)CCSc3ccc(F)cc3)nc12
InChIInChI=1S/C25H30FN3O3S2/c1-2-32-21-5-3-6-22-24(21)27-25(34-22)29(13-4-12-28-14-16-31-17-15-28)23(30)11-18-33-20-9-7-19(26)8-10-20/h3,5-10H,2,4,11-18H2,1H3
InChIKeyRFPAYPMQBBLBJI-UHFFFAOYSA-N
MW503.67 g/mol
LogP5.07
Rot. Bonds11

About N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide

N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide (PubChem CID 29069388) has the molecular formula C25H30FN3O3S2 and a molecular weight of 503.67 g/mol. Its IUPAC name is N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide.

Molecular Properties

Compound NameN-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide
PubChem CID29069388
Molecular FormulaC25H30FN3O3S2
Molecular Weight503.67 g/mol
Exact Mass503.17
IUPAC NameN-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide
SMILESCCOc1cccc2sc(N(CCCN3CCOCC3)C(=O)CCSc3ccc(F)cc3)nc12
InChIInChI=1S/C25H30FN3O3S2/c1-2-32-21-5-3-6-22-24(21)27-25(34-22)29(13-4-12-28-14-16-31-17-15-28)23(30)11-18-33-20-9-7-19(26)8-10-20/h3,5-10H,2,4,11-18H2,1H3
InChIKeyRFPAYPMQBBLBJI-UHFFFAOYSA-N
XLogP5.07
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
CID 44934893
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 29137614
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 29069434
N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-morpholin-4-ylpropyl)benzamide
CID 18581651
N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 29069127
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 29072717
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-fluoro-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069208
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 7615556
4-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 29151512
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide
CID 29151496
N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
CID 44937888
N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069223

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide?
The IUPAC name of N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide (CID 29069388) is N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide.
What is the SMILES notation for N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide?
The canonical SMILES for N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide is CCOc1cccc2sc(N(CCCN3CCOCC3)C(=O)CCSc3ccc(F)cc3)nc12.
What is the InChIKey of N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide?
The InChIKey is RFPAYPMQBBLBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3S2/c1-2-32-21-5-3-6-22-24(21)27-25(34-22)29(13-4-12-28-14-16-31-17-15-28)23(30)11-18-33-20-9-7-19(26)8-10-20/h3,5-10H,2,4,11-18H2,1H3.
What are the key properties of N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide?
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide has a molecular weight of 503.67 g/mol, XLogP of 5.07, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide is sourced from PubChem (CID 29069388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).