N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-iodobenzamide;hydrochloride

C21H23Cl2IN4OS — CID 121045993

IUPACN-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-iodobenzamide;hydrochloride
SMILESCc1c(Cl)ccc2sc(N3CCN(CCNC(=O)c4ccccc4I)CC3)nc12.Cl
InChIInChI=1S/C21H22ClIN4OS.ClH/c1-14-16(22)6-7-18-19(14)25-21(29-18)27-12-10-26(11-13-27)9-8-24-20(28)15-4-2-3-5-17(15)23;/h2-7H,8-13H2,1H3,(H,24,28);1H
InChIKeyRVXARTRQNBGPSQ-UHFFFAOYSA-N
MW577.32 g/mol
LogP4.84
Rot. Bonds5

About N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-iodobenzamide;hydrochloride

N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-iodobenzamide;hydrochloride (PubChem CID 121045993) has the molecular formula C21H23Cl2IN4OS and a molecular weight of 577.32 g/mol. Its IUPAC name is N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-iodobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-iodobenzamide;hydrochloride
PubChem CID121045993
Molecular FormulaC21H23Cl2IN4OS
Molecular Weight577.32 g/mol
Exact Mass576.00
IUPAC NameN-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-iodobenzamide;hydrochloride
SMILESCc1c(Cl)ccc2sc(N3CCN(CCNC(=O)c4ccccc4I)CC3)nc12.Cl
InChIInChI=1S/C21H22ClIN4OS.ClH/c1-14-16(22)6-7-18-19(14)25-21(29-18)27-12-10-26(11-13-27)9-8-24-20(28)15-4-2-3-5-17(15)23;/h2-7H,8-13H2,1H3,(H,24,28);1H
InChIKeyRVXARTRQNBGPSQ-UHFFFAOYSA-N
XLogP4.84
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.32
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-ethylsulfonylbenzamide
CID 41028529
4-chloro-N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44898843
5-chloro-N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-2-carboxamide
CID 44898880
N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide
CID 44898841
5-bromo-N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-2-carboxamide
CID 44898878
N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]cyclopropanecarboxamide
CID 7577657
N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-(dimethylamino)benzamide
CID 44898918
N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride
CID 44989903
2-chloro-N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44897185
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 7577748
N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
CID 121045881
2,5-dichloro-N-[2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44896623

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-iodobenzamide;hydrochloride?
The IUPAC name of N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-iodobenzamide;hydrochloride (CID 121045993) is N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-iodobenzamide;hydrochloride.
What is the SMILES notation for N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-iodobenzamide;hydrochloride?
The canonical SMILES for N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-iodobenzamide;hydrochloride is Cc1c(Cl)ccc2sc(N3CCN(CCNC(=O)c4ccccc4I)CC3)nc12.Cl.
What is the InChIKey of N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-iodobenzamide;hydrochloride?
The InChIKey is RVXARTRQNBGPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClIN4OS.ClH/c1-14-16(22)6-7-18-19(14)25-21(29-18)27-12-10-26(11-13-27)9-8-24-20(28)15-4-2-3-5-17(15)23;/h2-7H,8-13H2,1H3,(H,24,28);1H.
What are the key properties of N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-iodobenzamide;hydrochloride?
N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-iodobenzamide;hydrochloride has a molecular weight of 577.32 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-iodobenzamide;hydrochloride is sourced from PubChem (CID 121045993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).