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

C23H26ClF2N3O2S2 — CID 44934893

IUPACN-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
SMILESCl.O=C(CCSc1ccc(F)cc1)N(CCCN1CCOCC1)c1nc2c(F)cccc2s1
InChIInChI=1S/C23H25F2N3O2S2.ClH/c24-17-5-7-18(8-6-17)31-16-9-21(29)28(11-2-10-27-12-14-30-15-13-27)23-26-22-19(25)3-1-4-20(22)32-23;/h1,3-8H,2,9-16H2;1H
InChIKeyATOXWOBRHUMBSU-UHFFFAOYSA-N
MW514.06 g/mol
LogP5.23
Rot. Bonds9

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

N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride (PubChem CID 44934893) has the molecular formula C23H26ClF2N3O2S2 and a molecular weight of 514.06 g/mol. Its IUPAC name is N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
PubChem CID44934893
Molecular FormulaC23H26ClF2N3O2S2
Molecular Weight514.06 g/mol
Exact Mass513.11
IUPAC NameN-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
SMILESCl.O=C(CCSc1ccc(F)cc1)N(CCCN1CCOCC1)c1nc2c(F)cccc2s1
InChIInChI=1S/C23H25F2N3O2S2.ClH/c24-17-5-7-18(8-6-17)31-16-9-21(29)28(11-2-10-27-12-14-30-15-13-27)23-26-22-19(25)3-1-4-20(22)32-23;/h1,3-8H,2,9-16H2;1H
InChIKeyATOXWOBRHUMBSU-UHFFFAOYSA-N
XLogP5.23
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.06
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 29069388
N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
CID 44937888
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-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
CID 44934265
4-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 29151512
3-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 43998759
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide
CID 29151496
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44937074
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide;hydrochloride
CID 44934863
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
CID 44932666
2-(benzenesulfonyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 18581704

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride?
The IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride (CID 44934893) is N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride.
What is the SMILES notation for N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride?
The canonical SMILES for N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride is Cl.O=C(CCSc1ccc(F)cc1)N(CCCN1CCOCC1)c1nc2c(F)cccc2s1.
What is the InChIKey of N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride?
The InChIKey is ATOXWOBRHUMBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O2S2.ClH/c24-17-5-7-18(8-6-17)31-16-9-21(29)28(11-2-10-27-12-14-30-15-13-27)23-26-22-19(25)3-1-4-20(22)32-23;/h1,3-8H,2,9-16H2;1H.
What are the key properties of N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride?
N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride has a molecular weight of 514.06 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride is sourced from PubChem (CID 44934893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).