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

C21H23ClN4O2S — CID 44896851

IUPACN-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCN2CCN(c3nc4c(Cl)cccc4s3)CC2)c1
InChIInChI=1S/C21H23ClN4O2S/c1-28-16-5-2-4-15(14-16)20(27)23-8-9-25-10-12-26(13-11-25)21-24-19-17(22)6-3-7-18(19)29-21/h2-7,14H,8-13H2,1H3,(H,23,27)
InChIKeyNKEZTAVCEQCQTH-UHFFFAOYSA-N
MW430.96 g/mol
LogP3.51
Rot. Bonds6

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

N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide (PubChem CID 44896851) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide
PubChem CID44896851
Molecular FormulaC21H23ClN4O2S
Molecular Weight430.96 g/mol
Exact Mass430.12
IUPAC NameN-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCN2CCN(c3nc4c(Cl)cccc4s3)CC2)c1
InChIInChI=1S/C21H23ClN4O2S/c1-28-16-5-2-4-15(14-16)20(27)23-8-9-25-10-12-26(13-11-25)21-24-19-17(22)6-3-7-18(19)29-21/h2-7,14H,8-13H2,1H3,(H,23,27)
InChIKeyNKEZTAVCEQCQTH-UHFFFAOYSA-N
XLogP3.51
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44896845
N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2,4-dimethoxybenzamide
CID 44896855
N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide
CID 44897041
N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide
CID 43981199
2,4-dichloro-N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44896857
N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide
CID 44898841
N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 44896169
2,5-dichloro-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide
CID 44896713
3-[(4-methoxyphenyl)sulfonylamino]-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 121043524
N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide
CID 44896399
N-[2-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide
CID 44897289
3-(benzenesulfonamido)-N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 121041880

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide?
The IUPAC name of N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide (CID 44896851) is N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide is COc1cccc(C(=O)NCCN2CCN(c3nc4c(Cl)cccc4s3)CC2)c1.
What is the InChIKey of N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide?
The InChIKey is NKEZTAVCEQCQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-28-16-5-2-4-15(14-16)20(27)23-8-9-25-10-12-26(13-11-25)21-24-19-17(22)6-3-7-18(19)29-21/h2-7,14H,8-13H2,1H3,(H,23,27).
What are the key properties of N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide?
N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide has a molecular weight of 430.96 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 44896851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).