3-chloro-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-1-benzothiophene-2-carboxamide

C23H23ClN4OS2 — CID 44896579

IUPAC3-chloro-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-1-benzothiophene-2-carboxamide
SMILESCc1cccc2sc(N3CCN(CCNC(=O)c4sc5ccccc5c4Cl)CC3)nc12
InChIInChI=1S/C23H23ClN4OS2/c1-15-5-4-8-18-20(15)26-23(31-18)28-13-11-27(12-14-28)10-9-25-22(29)21-19(24)16-6-2-3-7-17(16)30-21/h2-8H,9-14H2,1H3,(H,25,29)
InChIKeyHSXRESRCHOPNBG-UHFFFAOYSA-N
MW471.05 g/mol
LogP5.02
Rot. Bonds5

About 3-chloro-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 44896579) has the molecular formula C23H23ClN4OS2 and a molecular weight of 471.05 g/mol. Its IUPAC name is 3-chloro-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-1-benzothiophene-2-carboxamide
PubChem CID44896579
Molecular FormulaC23H23ClN4OS2
Molecular Weight471.05 g/mol
Exact Mass470.10
IUPAC Name3-chloro-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-1-benzothiophene-2-carboxamide
SMILESCc1cccc2sc(N3CCN(CCNC(=O)c4sc5ccccc5c4Cl)CC3)nc12
InChIInChI=1S/C23H23ClN4OS2/c1-15-5-4-8-18-20(15)26-23(31-18)28-13-11-27(12-14-28)10-9-25-22(29)21-19(24)16-6-2-3-7-17(16)30-21/h2-8H,9-14H2,1H3,(H,25,29)
InChIKeyHSXRESRCHOPNBG-UHFFFAOYSA-N
XLogP5.02
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.05
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-dimethyl-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44896605
2,4-dimethyl-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44896607
2-ethylsulfanyl-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 41028378
2-chloro-N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44897185
2-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 121041269
N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-methylbenzamide
CID 44896729
N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide
CID 44898841
N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide
CID 44896851
N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-iodobenzamide;hydrochloride
CID 121045993
3-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 55933192
3-chloro-N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44896845
4-chloro-N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44898843

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-1-benzothiophene-2-carboxamide (CID 44896579) is 3-chloro-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-1-benzothiophene-2-carboxamide is Cc1cccc2sc(N3CCN(CCNC(=O)c4sc5ccccc5c4Cl)CC3)nc12.
What is the InChIKey of 3-chloro-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is HSXRESRCHOPNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4OS2/c1-15-5-4-8-18-20(15)26-23(31-18)28-13-11-27(12-14-28)10-9-25-22(29)21-19(24)16-6-2-3-7-17(16)30-21/h2-8H,9-14H2,1H3,(H,25,29).
What are the key properties of 3-chloro-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 471.05 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 44896579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).