ethyl 1-[(1R,5R,6S,7R)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate

C25H27N3O6S — CID 99988246

IUPACethyl 1-[(1R,5R,6S,7R)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@H]2[C@H]3C(=O)N(c4nc5cc(OC)ccc5s4)C[C@@]34C=C[C@H]2O4)CC1
InChIInChI=1S/C25H27N3O6S/c1-3-33-23(31)14-7-10-27(11-8-14)21(29)19-17-6-9-25(34-17)13-28(22(30)20(19)25)24-26-16-12-15(32-2)4-5-18(16)35-24/h4-6,9,12,14,17,19-20H,3,7-8,10-11,13H2,1-2H3/t17-,19-,20+,25+/m1/s1
InChIKeySSFUJXVYTPCDRT-WKVINZIJSA-N
MW497.57 g/mol
LogP2.39
Rot. Bonds5

About ethyl 1-[(1R,5R,6S,7R)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate

ethyl 1-[(1R,5R,6S,7R)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate (PubChem CID 99988246) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is ethyl 1-[(1R,5R,6S,7R)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1R,5R,6S,7R)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate
PubChem CID99988246
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Nameethyl 1-[(1R,5R,6S,7R)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@H]2[C@H]3C(=O)N(c4nc5cc(OC)ccc5s4)C[C@@]34C=C[C@H]2O4)CC1
InChIInChI=1S/C25H27N3O6S/c1-3-33-23(31)14-7-10-27(11-8-14)21(29)19-17-6-9-25(34-17)13-28(22(30)20(19)25)24-26-16-12-15(32-2)4-5-18(16)35-24/h4-6,9,12,14,17,19-20H,3,7-8,10-11,13H2,1-2H3/t17-,19-,20+,25+/m1/s1
InChIKeySSFUJXVYTPCDRT-WKVINZIJSA-N
XLogP2.39
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 1-[(1R,5R,6S,7R)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[(1R,7S)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate
CID 176542520
ethyl 4-[(1R,5S,6R,7R)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate
CID 124836360
(1R,5R,6S,7R)-N-cyclopentyl-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 99988521
ethyl 4-[(1S,5R,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate
CID 154808219
ethyl 4-[(1S,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate
CID 110210937
3-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 46924699
ethyl 4-[(1R,5R,6S,7R)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate
CID 124577560
(1R,5R,6S,7R)-3-(1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124720297
ethyl 1-[1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]piperidine-3-carboxylate
CID 121128642
(1R,5R,6S,7R)-3-(5-methyl-1,2-oxazol-3-yl)-6-(pyrrolidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 98210897
ethyl 1-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-4-carboxylate
CID 90611218
(1R,5S,6R,7S)-3-(2,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11875698

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1R,5R,6S,7R)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(1R,5R,6S,7R)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate (CID 99988246) is ethyl 1-[(1R,5R,6S,7R)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(1R,5R,6S,7R)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(1R,5R,6S,7R)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@H]2[C@H]3C(=O)N(c4nc5cc(OC)ccc5s4)C[C@@]34C=C[C@H]2O4)CC1.
What is the InChIKey of ethyl 1-[(1R,5R,6S,7R)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate?
The InChIKey is SSFUJXVYTPCDRT-WKVINZIJSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-3-33-23(31)14-7-10-27(11-8-14)21(29)19-17-6-9-25(34-17)13-28(22(30)20(19)25)24-26-16-12-15(32-2)4-5-18(16)35-24/h4-6,9,12,14,17,19-20H,3,7-8,10-11,13H2,1-2H3/t17-,19-,20+,25+/m1/s1.
What are the key properties of ethyl 1-[(1R,5R,6S,7R)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate?
ethyl 1-[(1R,5R,6S,7R)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate has a molecular weight of 497.57 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1R,5R,6S,7R)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 99988246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).