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

C24H26N4O6S — CID 124836360

IUPACethyl 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
SMILESCCOC(=O)N1CCN(C(=O)[C@H]2[C@H]3C=C[C@@]4(CN(c5nc6cc(OC)ccc6s5)C(=O)[C@@H]24)O3)CC1
InChIInChI=1S/C24H26N4O6S/c1-3-33-23(31)27-10-8-26(9-11-27)20(29)18-16-6-7-24(34-16)13-28(21(30)19(18)24)22-25-15-12-14(32-2)4-5-17(15)35-22/h4-7,12,16,18-19H,3,8-11,13H2,1-2H3/t16-,18+,19-,24+/m1/s1
InChIKeyBPQLHNFWBGIOHV-YRHGQSLTSA-N
MW498.56 g/mol
LogP1.89
Rot. Bonds4

About 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

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 (PubChem CID 124836360) has the molecular formula C24H26N4O6S and a molecular weight of 498.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID124836360
Molecular FormulaC24H26N4O6S
Molecular Weight498.56 g/mol
Exact Mass498.16
IUPAC Nameethyl 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
SMILESCCOC(=O)N1CCN(C(=O)[C@H]2[C@H]3C=C[C@@]4(CN(c5nc6cc(OC)ccc6s5)C(=O)[C@@H]24)O3)CC1
InChIInChI=1S/C24H26N4O6S/c1-3-33-23(31)27-10-8-26(9-11-27)20(29)18-16-6-7-24(34-16)13-28(21(30)19(18)24)22-25-15-12-14(32-2)4-5-17(15)35-22/h4-7,12,16,18-19H,3,8-11,13H2,1-2H3/t16-,18+,19-,24+/m1/s1
InChIKeyBPQLHNFWBGIOHV-YRHGQSLTSA-N
XLogP1.89
TPSA101.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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 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
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
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)-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
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,6R,7R)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate
CID 98210546
(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
(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
2-methylpropyl 3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 4254107
(1S,7R)-3-[(3-methoxyphenyl)methyl]-6-(4-methyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133123974

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)N1CCN(C(=O)[C@H]2[C@H]3C=C[C@@]4(CN(c5nc6cc(OC)ccc6s5)C(=O)[C@@H]24)O3)CC1.
What is the InChIKey of 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?
The InChIKey is BPQLHNFWBGIOHV-YRHGQSLTSA-N. The full InChI is InChI=1S/C24H26N4O6S/c1-3-33-23(31)27-10-8-26(9-11-27)20(29)18-16-6-7-24(34-16)13-28(21(30)19(18)24)22-25-15-12-14(32-2)4-5-17(15)35-22/h4-7,12,16,18-19H,3,8-11,13H2,1-2H3/t16-,18+,19-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 498.56 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124836360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).