ethyl 4-[4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]sulfonylpiperazine-1-carboxylate

C27H33N5O5S2 — CID 43981810

IUPACethyl 4-[4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N3CCN(c4nc5c(CC)cccc5s4)CC3)cc2)CC1
InChIInChI=1S/C27H33N5O5S2/c1-3-20-6-5-7-23-24(20)28-26(38-23)30-14-12-29(13-15-30)25(33)21-8-10-22(11-9-21)39(35,36)32-18-16-31(17-19-32)27(34)37-4-2/h5-11H,3-4,12-19H2,1-2H3
InChIKeyKUPRWMRBRVCBED-UHFFFAOYSA-N
MW571.73 g/mol
LogP3.28
Rot. Bonds6

About ethyl 4-[4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 43981810) has the molecular formula C27H33N5O5S2 and a molecular weight of 571.73 g/mol. Its IUPAC name is ethyl 4-[4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID43981810
Molecular FormulaC27H33N5O5S2
Molecular Weight571.73 g/mol
Exact Mass571.19
IUPAC Nameethyl 4-[4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N3CCN(c4nc5c(CC)cccc5s4)CC3)cc2)CC1
InChIInChI=1S/C27H33N5O5S2/c1-3-20-6-5-7-23-24(20)28-26(38-23)30-14-12-29(13-15-30)25(33)21-8-10-22(11-9-21)39(35,36)32-18-16-31(17-19-32)27(34)37-4-2/h5-11H,3-4,12-19H2,1-2H3
InChIKeyKUPRWMRBRVCBED-UHFFFAOYSA-N
XLogP3.28
TPSA103.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.73
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]sulfonylpiperazine-1-carboxylate with MolForge

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Related Compounds

[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539301
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 43981812
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 41116010
[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26843268
(3,5-dinitrophenyl)-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116025
ethyl 4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxycarbonylphenyl]sulfonylpiperazine-1-carboxylate
CID 90606891
4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43981821
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 23741645
[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981824
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 41116005
(4-ethylsulfonylphenyl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319559
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 43988458

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 43981810) is ethyl 4-[4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N3CCN(c4nc5c(CC)cccc5s4)CC3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is KUPRWMRBRVCBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5S2/c1-3-20-6-5-7-23-24(20)28-26(38-23)30-14-12-29(13-15-30)25(33)21-8-10-22(11-9-21)39(35,36)32-18-16-31(17-19-32)27(34)37-4-2/h5-11H,3-4,12-19H2,1-2H3.
What are the key properties of ethyl 4-[4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 571.73 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 43981810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).