ethyl 4-[4-(acenaphthyleno[1,2-d][1,3]thiazol-8-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate

C27H24N4O5S2 — CID 5046750

IUPACethyl 4-[4-(acenaphthyleno[1,2-d][1,3]thiazol-8-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)-c3cccc5cccc-4c35)cc2)CC1
InChIInChI=1S/C27H24N4O5S2/c1-2-36-27(33)30-13-15-31(16-14-30)38(34,35)19-11-9-18(10-12-19)25(32)29-26-28-23-20-7-3-5-17-6-4-8-21(22(17)20)24(23)37-26/h3-12H,2,13-16H2,1H3,(H,28,29,32)
InChIKeyBPNHJANKJCJFAG-UHFFFAOYSA-N
MW548.65 g/mol
LogP4.66
Rot. Bonds5

About ethyl 4-[4-(acenaphthyleno[1,2-d][1,3]thiazol-8-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-(acenaphthyleno[1,2-d][1,3]thiazol-8-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 5046750) has the molecular formula C27H24N4O5S2 and a molecular weight of 548.65 g/mol. Its IUPAC name is ethyl 4-[4-(acenaphthyleno[1,2-d][1,3]thiazol-8-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(acenaphthyleno[1,2-d][1,3]thiazol-8-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID5046750
Molecular FormulaC27H24N4O5S2
Molecular Weight548.65 g/mol
Exact Mass548.12
IUPAC Nameethyl 4-[4-(acenaphthyleno[1,2-d][1,3]thiazol-8-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)-c3cccc5cccc-4c35)cc2)CC1
InChIInChI=1S/C27H24N4O5S2/c1-2-36-27(33)30-13-15-31(16-14-30)38(34,35)19-11-9-18(10-12-19)25(32)29-26-28-23-20-7-3-5-17-6-4-8-21(22(17)20)24(23)37-26/h3-12H,2,13-16H2,1H3,(H,28,29,32)
InChIKeyBPNHJANKJCJFAG-UHFFFAOYSA-N
XLogP4.66
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.65
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[4-(acenaphthyleno[1,2-d][1,3]thiazol-8-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-(naphthalen-1-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 23881284
ethyl 4-[4-[(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3354115
ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43994635
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 4-[4-[[2-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 4283004
N-acenaphthyleno[1,2-d][1,3]thiazol-8-yl-4-benzylbenzamide
CID 4105342
ethyl 4-[4-[[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 44949735
ethyl 4-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 26266832
N-acenaphthyleno[1,2-d][1,3]thiazol-8-yl-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 16828983
ethyl 4-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3437327
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 5159977
ethyl 4-[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 4218678

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(acenaphthyleno[1,2-d][1,3]thiazol-8-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(acenaphthyleno[1,2-d][1,3]thiazol-8-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate (CID 5046750) is ethyl 4-[4-(acenaphthyleno[1,2-d][1,3]thiazol-8-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(acenaphthyleno[1,2-d][1,3]thiazol-8-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(acenaphthyleno[1,2-d][1,3]thiazol-8-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)-c3cccc5cccc-4c35)cc2)CC1.
What is the InChIKey of ethyl 4-[4-(acenaphthyleno[1,2-d][1,3]thiazol-8-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is BPNHJANKJCJFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O5S2/c1-2-36-27(33)30-13-15-31(16-14-30)38(34,35)19-11-9-18(10-12-19)25(32)29-26-28-23-20-7-3-5-17-6-4-8-21(22(17)20)24(23)37-26/h3-12H,2,13-16H2,1H3,(H,28,29,32).
What are the key properties of ethyl 4-[4-(acenaphthyleno[1,2-d][1,3]thiazol-8-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-(acenaphthyleno[1,2-d][1,3]thiazol-8-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 548.65 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(acenaphthyleno[1,2-d][1,3]thiazol-8-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 5046750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).