N-[2-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide

C28H30N4O2S — CID 44897289

IUPACN-[2-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide
SMILESCc1ccc(C)c2sc(N3CCN(CCNC(=O)c4cccc(Oc5ccccc5)c4)CC3)nc12
InChIInChI=1S/C28H30N4O2S/c1-20-11-12-21(2)26-25(20)30-28(35-26)32-17-15-31(16-18-32)14-13-29-27(33)22-7-6-10-24(19-22)34-23-8-4-3-5-9-23/h3-12,19H,13-18H2,1-2H3,(H,29,33)
InChIKeyJFGQYNDXCQDFKI-UHFFFAOYSA-N
MW486.64 g/mol
LogP5.26
Rot. Bonds7

About N-[2-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide

N-[2-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide (PubChem CID 44897289) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is N-[2-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide
PubChem CID44897289
Molecular FormulaC28H30N4O2S
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC NameN-[2-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide
SMILESCc1ccc(C)c2sc(N3CCN(CCNC(=O)c4cccc(Oc5ccccc5)c4)CC3)nc12
InChIInChI=1S/C28H30N4O2S/c1-20-11-12-21(2)26-25(20)30-28(35-26)32-17-15-31(16-18-32)14-13-29-27(33)22-7-6-10-24(19-22)34-23-8-4-3-5-9-23/h3-12,19H,13-18H2,1-2H3,(H,29,33)
InChIKeyJFGQYNDXCQDFKI-UHFFFAOYSA-N
XLogP5.26
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-phenoxybenzamide
CID 44898808
N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide
CID 44896399
3,5-dimethoxy-N-[2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44897423
N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide
CID 44896851
N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide
CID 44897537
N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide
CID 44897041
3-bromo-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44898759
[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 26843254
3-[(4-methoxyphenyl)sulfonylamino]-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 121043524
N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide
CID 44897023
N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide
CID 44898841
2,3-dimethoxy-N-[2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44897503

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide?
The IUPAC name of N-[2-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide (CID 44897289) is N-[2-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide.
What is the SMILES notation for N-[2-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide?
The canonical SMILES for N-[2-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide is Cc1ccc(C)c2sc(N3CCN(CCNC(=O)c4cccc(Oc5ccccc5)c4)CC3)nc12.
What is the InChIKey of N-[2-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide?
The InChIKey is JFGQYNDXCQDFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-20-11-12-21(2)26-25(20)30-28(35-26)32-17-15-31(16-18-32)14-13-29-27(33)22-7-6-10-24(19-22)34-23-8-4-3-5-9-23/h3-12,19H,13-18H2,1-2H3,(H,29,33).
What are the key properties of N-[2-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide?
N-[2-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide has a molecular weight of 486.64 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide is sourced from PubChem (CID 44897289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).