ethyl 1-[7-oxo-2-(thiophene-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]piperidine-3-carboxylate

C21H23N3O5S2 — CID 45175359

IUPACethyl 1-[7-oxo-2-(thiophene-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C2CC(=O)c3sc(NC(=O)c4ccsc4)nc3C2)C1
InChIInChI=1S/C21H23N3O5S2/c1-2-29-20(28)12-4-3-6-24(10-12)19(27)14-8-15-17(16(25)9-14)31-21(22-15)23-18(26)13-5-7-30-11-13/h5,7,11-12,14H,2-4,6,8-10H2,1H3,(H,22,23,26)
InChIKeyVBDSUGARIZDUQL-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.00
Rot. Bonds5

About ethyl 1-[7-oxo-2-(thiophene-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]piperidine-3-carboxylate

ethyl 1-[7-oxo-2-(thiophene-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]piperidine-3-carboxylate (PubChem CID 45175359) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is ethyl 1-[7-oxo-2-(thiophene-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[7-oxo-2-(thiophene-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]piperidine-3-carboxylate
PubChem CID45175359
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Nameethyl 1-[7-oxo-2-(thiophene-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C2CC(=O)c3sc(NC(=O)c4ccsc4)nc3C2)C1
InChIInChI=1S/C21H23N3O5S2/c1-2-29-20(28)12-4-3-6-24(10-12)19(27)14-8-15-17(16(25)9-14)31-21(22-15)23-18(26)13-5-7-30-11-13/h5,7,11-12,14H,2-4,6,8-10H2,1H3,(H,22,23,26)
InChIKeyVBDSUGARIZDUQL-UHFFFAOYSA-N
XLogP3.00
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[7-oxo-2-(thiophene-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl (3S)-1-(thiophene-3-carbonyl)piperidine-3-carboxylate
CID 81344391
N-[(5S)-7-oxo-5-(piperidine-1-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide
CID 26399084
ethyl 1-[2-[(4-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]piperidine-3-carboxylate
CID 16947500
ethyl 1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoyl)piperidine-3-carboxylate
CID 102556073
methyl (2S)-1-[2-(furan-2-carbonylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]pyrrolidine-2-carboxylate
CID 45247370
N-[5-(cyclohex-3-ene-1-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-3-carboxamide
CID 71788349
ethyl 1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)piperidine-3-carboxylate
CID 43424047
ethyl 1-[1-(thiophene-2-carbonyl)azetidine-3-carbonyl]piperidine-3-carboxylate
CID 90510988
ethyl 1-[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993122
ethyl (3S)-1-[4-(2-ethyl-1,3-thiazol-4-yl)benzoyl]piperidine-3-carboxylate
CID 95056807
ethyl (3R)-1-[4-(2-ethyl-1,3-thiazol-4-yl)benzoyl]piperidine-3-carboxylate
CID 95056808
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[7-oxo-2-(thiophene-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[7-oxo-2-(thiophene-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]piperidine-3-carboxylate (CID 45175359) is ethyl 1-[7-oxo-2-(thiophene-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[7-oxo-2-(thiophene-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[7-oxo-2-(thiophene-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C2CC(=O)c3sc(NC(=O)c4ccsc4)nc3C2)C1.
What is the InChIKey of ethyl 1-[7-oxo-2-(thiophene-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]piperidine-3-carboxylate?
The InChIKey is VBDSUGARIZDUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-2-29-20(28)12-4-3-6-24(10-12)19(27)14-8-15-17(16(25)9-14)31-21(22-15)23-18(26)13-5-7-30-11-13/h5,7,11-12,14H,2-4,6,8-10H2,1H3,(H,22,23,26).
What are the key properties of ethyl 1-[7-oxo-2-(thiophene-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]piperidine-3-carboxylate?
ethyl 1-[7-oxo-2-(thiophene-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 461.57 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[7-oxo-2-(thiophene-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 45175359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).