N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride

C21H21ClF2IN3O2S — CID 44936018

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
SMILESCl.O=C(c1ccccc1I)N(CCCN1CCOCC1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C21H20F2IN3O2S.ClH/c22-14-12-16(23)19-18(13-14)30-21(25-19)27(7-3-6-26-8-10-29-11-9-26)20(28)15-4-1-2-5-17(15)24;/h1-2,4-5,12-13H,3,6-11H2;1H
InChIKeyDYDXVCYZEKMXIY-UHFFFAOYSA-N
MW579.84 g/mol
LogP4.97
Rot. Bonds6

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (PubChem CID 44936018) has the molecular formula C21H21ClF2IN3O2S and a molecular weight of 579.84 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
PubChem CID44936018
Molecular FormulaC21H21ClF2IN3O2S
Molecular Weight579.84 g/mol
Exact Mass579.01
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
SMILESCl.O=C(c1ccccc1I)N(CCCN1CCOCC1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C21H20F2IN3O2S.ClH/c22-14-12-16(23)19-18(13-14)30-21(25-19)27(7-3-6-26-8-10-29-11-9-26)20(28)15-4-1-2-5-17(15)24;/h1-2,4-5,12-13H,3,6-11H2;1H
InChIKeyDYDXVCYZEKMXIY-UHFFFAOYSA-N
XLogP4.97
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.84
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935945
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999114
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44932636
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride
CID 44935950
2,5-dichloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071851
N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934742
N-(4-ethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998574
2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide
CID 29071916
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-thiophen-2-ylacetamide
CID 30515997
2-iodo-N-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride
CID 121047996
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide
CID 18581832
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 18583351

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (CID 44936018) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is Cl.O=C(c1ccccc1I)N(CCCN1CCOCC1)c1nc2c(F)cc(F)cc2s1.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The InChIKey is DYDXVCYZEKMXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2IN3O2S.ClH/c22-14-12-16(23)19-18(13-14)30-21(25-19)27(7-3-6-26-8-10-29-11-9-26)20(28)15-4-1-2-5-17(15)24;/h1-2,4-5,12-13H,3,6-11H2;1H.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride has a molecular weight of 579.84 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 44936018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).