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

C26H26N4O6S2 — CID 44948802

IUPACethyl 4-[4-[1,3-benzothiazol-2-yl(furan-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(Cc3ccco3)c3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C26H26N4O6S2/c1-2-35-26(32)28-13-15-29(16-14-28)38(33,34)21-11-9-19(10-12-21)24(31)30(18-20-6-5-17-36-20)25-27-22-7-3-4-8-23(22)37-25/h3-12,17H,2,13-16,18H2,1H3
InChIKeySNIRKTBROXALMA-UHFFFAOYSA-N
MW554.65 g/mol
LogP4.20
Rot. Bonds7

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

ethyl 4-[4-[1,3-benzothiazol-2-yl(furan-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 44948802) has the molecular formula C26H26N4O6S2 and a molecular weight of 554.65 g/mol. Its IUPAC name is ethyl 4-[4-[1,3-benzothiazol-2-yl(furan-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[1,3-benzothiazol-2-yl(furan-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID44948802
Molecular FormulaC26H26N4O6S2
Molecular Weight554.65 g/mol
Exact Mass554.13
IUPAC Nameethyl 4-[4-[1,3-benzothiazol-2-yl(furan-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(Cc3ccco3)c3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C26H26N4O6S2/c1-2-35-26(32)28-13-15-29(16-14-28)38(33,34)21-11-9-19(10-12-21)24(31)30(18-20-6-5-17-36-20)25-27-22-7-3-4-8-23(22)37-25/h3-12,17H,2,13-16,18H2,1H3
InChIKeySNIRKTBROXALMA-UHFFFAOYSA-N
XLogP4.20
TPSA113.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 4-[4-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 44949501
ethyl 4-[4-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 44949299
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-morpholin-4-ylsulfonylbenzamide
CID 44949111
N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzamide
CID 30707028
N-(1,3-benzothiazol-2-yl)-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 34189725
ethyl 4-[4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43965919
ethyl 4-[4-[(6-chloro-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 24892155
ethyl 4-[4-[2-(dimethylamino)ethyl-(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43958577
4-(azepan-1-ylsulfonyl)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 44949526
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 44949178
ethyl 4-[4-[2-(dimethylamino)ethyl-(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride
CID 44923183
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44948974

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[1,3-benzothiazol-2-yl(furan-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[1,3-benzothiazol-2-yl(furan-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 44948802) is ethyl 4-[4-[1,3-benzothiazol-2-yl(furan-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[1,3-benzothiazol-2-yl(furan-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[1,3-benzothiazol-2-yl(furan-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(Cc3ccco3)c3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[1,3-benzothiazol-2-yl(furan-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is SNIRKTBROXALMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6S2/c1-2-35-26(32)28-13-15-29(16-14-28)38(33,34)21-11-9-19(10-12-21)24(31)30(18-20-6-5-17-36-20)25-27-22-7-3-4-8-23(22)37-25/h3-12,17H,2,13-16,18H2,1H3.
What are the key properties of ethyl 4-[4-[1,3-benzothiazol-2-yl(furan-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-[1,3-benzothiazol-2-yl(furan-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 554.65 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[1,3-benzothiazol-2-yl(furan-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 44948802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).