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

C25H24N4O5S3 — CID 44949735

IUPACethyl 4-[4-[[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sccc3-c3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C25H24N4O5S3/c1-2-34-25(31)28-12-14-29(15-13-28)37(32,33)18-9-7-17(8-10-18)22(30)27-23-19(11-16-35-23)24-26-20-5-3-4-6-21(20)36-24/h3-11,16H,2,12-15H2,1H3,(H,27,30)
InChIKeyLSYWJCJYAPRJGW-UHFFFAOYSA-N
MW556.69 g/mol
LogP4.74
Rot. Bonds6

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

ethyl 4-[4-[[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 44949735) has the molecular formula C25H24N4O5S3 and a molecular weight of 556.69 g/mol. Its IUPAC name is ethyl 4-[4-[[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID44949735
Molecular FormulaC25H24N4O5S3
Molecular Weight556.69 g/mol
Exact Mass556.09
IUPAC Nameethyl 4-[4-[[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sccc3-c3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C25H24N4O5S3/c1-2-34-25(31)28-12-14-29(15-13-28)37(32,33)18-9-7-17(8-10-18)22(30)27-23-19(11-16-35-23)24-26-20-5-3-4-6-21(20)36-24/h3-11,16H,2,12-15H2,1H3,(H,27,30)
InChIKeyLSYWJCJYAPRJGW-UHFFFAOYSA-N
XLogP4.74
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.69
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxycarbonylphenyl]sulfonylpiperazine-1-carboxylate
CID 90606891
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4549252
ethyl 4-[4-[[2-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 4283004
ethyl 3-(1,3-benzothiazol-2-yl)-2-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43981161
ethyl 4-[4-(naphthalen-1-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 23881284
ethyl 4-[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 4218678
ethyl 4-[4-(thieno[2,3-d]pyrimidin-4-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 44899558
ethyl 4-[4-[1,3-benzothiazol-2-yl(furan-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 44948802
ethyl 4-[4-(acenaphthyleno[1,2-d][1,3]thiazol-8-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 5046750
ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate
CID 7166930
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2421576
ethyl 4-[4-[(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3354115

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 44949735) is ethyl 4-[4-[[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sccc3-c3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is LSYWJCJYAPRJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S3/c1-2-34-25(31)28-12-14-29(15-13-28)37(32,33)18-9-7-17(8-10-18)22(30)27-23-19(11-16-35-23)24-26-20-5-3-4-6-21(20)36-24/h3-11,16H,2,12-15H2,1H3,(H,27,30).
What are the key properties of ethyl 4-[4-[[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-[[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 556.69 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 44949735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).