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

C21H22Cl2IN3O2S — CID 44934742

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
SMILESCl.O=C(c1ccccc1I)N(CCCN1CCOCC1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C21H21ClIN3O2S.ClH/c22-16-6-3-8-18-19(16)24-21(29-18)26(10-4-9-25-11-13-28-14-12-25)20(27)15-5-1-2-7-17(15)23;/h1-3,5-8H,4,9-14H2;1H
InChIKeyVXPKLSOQPABGFF-UHFFFAOYSA-N
MW578.30 g/mol
LogP5.35
Rot. Bonds6

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

N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (PubChem CID 44934742) has the molecular formula C21H22Cl2IN3O2S and a molecular weight of 578.30 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
PubChem CID44934742
Molecular FormulaC21H22Cl2IN3O2S
Molecular Weight578.30 g/mol
Exact Mass576.99
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
SMILESCl.O=C(c1ccccc1I)N(CCCN1CCOCC1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C21H21ClIN3O2S.ClH/c22-16-6-3-8-18-19(16)24-21(29-18)26(10-4-9-25-11-13-28-14-12-25)20(27)15-5-1-2-7-17(15)23;/h1-3,5-8H,4,9-14H2;1H
InChIKeyVXPKLSOQPABGFF-UHFFFAOYSA-N
XLogP5.35
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.30
LogP ≤ 55.35
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-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069473
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)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44932636
2-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29137634
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44936018
2-iodo-N-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride
CID 121047996
2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935945
4-tert-butyl-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998694
N-(4-chloro-1,3-benzothiazol-2-yl)-4-cyano-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069502
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide
CID 29069650
N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide;hydrochloride
CID 121046515
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44899617

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (CID 44934742) is N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is Cl.O=C(c1ccccc1I)N(CCCN1CCOCC1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The InChIKey is VXPKLSOQPABGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClIN3O2S.ClH/c22-16-6-3-8-18-19(16)24-21(29-18)26(10-4-9-25-11-13-28-14-12-25)20(27)15-5-1-2-7-17(15)23;/h1-3,5-8H,4,9-14H2;1H.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride has a molecular weight of 578.30 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 44934742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).