ethyl 4-[4-[(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

C23H26N4O6S2 — CID 3354115

IUPACethyl 4-[4-[(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(OC)ccc(C)c4s3)cc2)CC1
InChIInChI=1S/C23H26N4O6S2/c1-4-33-23(29)26-11-13-27(14-12-26)35(30,31)17-8-6-16(7-9-17)21(28)25-22-24-19-18(32-3)10-5-15(2)20(19)34-22/h5-10H,4,11-14H2,1-3H3,(H,24,25,28)
InChIKeyZZBGASSNPFKQGW-UHFFFAOYSA-N
MW518.62 g/mol
LogP3.33
Rot. Bonds6

About ethyl 4-[4-[(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-[(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 3354115) has the molecular formula C23H26N4O6S2 and a molecular weight of 518.62 g/mol. Its IUPAC name is ethyl 4-[4-[(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID3354115
Molecular FormulaC23H26N4O6S2
Molecular Weight518.62 g/mol
Exact Mass518.13
IUPAC Nameethyl 4-[4-[(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(OC)ccc(C)c4s3)cc2)CC1
InChIInChI=1S/C23H26N4O6S2/c1-4-33-23(29)26-11-13-27(14-12-26)35(30,31)17-8-6-16(7-9-17)21(28)25-22-24-19-18(32-3)10-5-15(2)20(19)34-22/h5-10H,4,11-14H2,1-3H3,(H,24,25,28)
InChIKeyZZBGASSNPFKQGW-UHFFFAOYSA-N
XLogP3.33
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[4-[(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43994635
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 4616708
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828534
ethyl 4-[4-(acenaphthyleno[1,2-d][1,3]thiazol-8-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 5046750
ethyl 4-[4-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43964347
4-(diethylamino)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7152602
3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 40885029
ethyl 4-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 26266832
ethyl 4-[4-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 44976448
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 5159977
ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride
CID 44938909
ethyl 4-[4-(naphthalen-1-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 23881284

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 3354115) is ethyl 4-[4-[(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(OC)ccc(C)c4s3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is ZZBGASSNPFKQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6S2/c1-4-33-23(29)26-11-13-27(14-12-26)35(30,31)17-8-6-16(7-9-17)21(28)25-22-24-19-18(32-3)10-5-15(2)20(19)34-22/h5-10H,4,11-14H2,1-3H3,(H,24,25,28).
What are the key properties of ethyl 4-[4-[(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-[(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 518.62 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 3354115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).