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

C22H24Cl2IN3O2S — CID 44932636

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
SMILESCc1cc(Cl)cc2sc(N(CCCN3CCOCC3)C(=O)c3ccccc3I)nc12.Cl
InChIInChI=1S/C22H23ClIN3O2S.ClH/c1-15-13-16(23)14-19-20(15)25-22(30-19)27(8-4-7-26-9-11-29-12-10-26)21(28)17-5-2-3-6-18(17)24;/h2-3,5-6,13-14H,4,7-12H2,1H3;1H
InChIKeyLVPAOKPVOYIFRF-UHFFFAOYSA-N
MW592.33 g/mol
LogP5.65
Rot. Bonds6

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

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (PubChem CID 44932636) has the molecular formula C22H24Cl2IN3O2S and a molecular weight of 592.33 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
PubChem CID44932636
Molecular FormulaC22H24Cl2IN3O2S
Molecular Weight592.33 g/mol
Exact Mass591.00
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
SMILESCc1cc(Cl)cc2sc(N(CCCN3CCOCC3)C(=O)c3ccccc3I)nc12.Cl
InChIInChI=1S/C22H23ClIN3O2S.ClH/c1-15-13-16(23)14-19-20(15)25-22(30-19)27(8-4-7-26-9-11-29-12-10-26)21(28)17-5-2-3-6-18(17)24;/h2-3,5-6,13-14H,4,7-12H2,1H3;1H
InChIKeyLVPAOKPVOYIFRF-UHFFFAOYSA-N
XLogP5.65
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.33
LogP ≤ 55.65
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

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 43965704
N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934742
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44936018
3-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44932557
5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride
CID 44932586
N-(4-ethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998574
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29159895
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide;hydrochloride
CID 44932559
2,4-dichloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29072290
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 29159803
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,3-dimethoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 29159580
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 29159762

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (CID 44932636) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is Cc1cc(Cl)cc2sc(N(CCCN3CCOCC3)C(=O)c3ccccc3I)nc12.Cl.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The InChIKey is LVPAOKPVOYIFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClIN3O2S.ClH/c1-15-13-16(23)14-19-20(15)25-22(30-19)27(8-4-7-26-9-11-29-12-10-26)21(28)17-5-2-3-6-18(17)24;/h2-3,5-6,13-14H,4,7-12H2,1H3;1H.
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride has a molecular weight of 592.33 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 44932636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).