(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

C22H23N3O4S — CID 99988521

IUPAC(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
SMILESCOc1ccc2sc(N3C[C@]45C=C[C@@H](O4)[C@@H](C(=O)NC4CCCC4)[C@H]5C3=O)nc2c1
InChIInChI=1S/C22H23N3O4S/c1-28-13-6-7-16-14(10-13)24-21(30-16)25-11-22-9-8-15(29-22)17(18(22)20(25)27)19(26)23-12-4-2-3-5-12/h6-10,12,15,17-18H,2-5,11H2,1H3,(H,23,26)/t15-,17-,18+,22+/m1/s1
InChIKeyIYFIFVRJEYGKAR-XNGFIGEISA-N
MW425.51 g/mol
LogP2.65
Rot. Bonds4

About (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

(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 (PubChem CID 99988521) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99988521
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name(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
SMILESCOc1ccc2sc(N3C[C@]45C=C[C@@H](O4)[C@@H](C(=O)NC4CCCC4)[C@H]5C3=O)nc2c1
InChIInChI=1S/C22H23N3O4S/c1-28-13-6-7-16-14(10-13)24-21(30-16)25-11-22-9-8-15(29-22)17(18(22)20(25)27)19(26)23-12-4-2-3-5-12/h6-10,12,15,17-18H,2-5,11H2,1H3,(H,23,26)/t15-,17-,18+,22+/m1/s1
InChIKeyIYFIFVRJEYGKAR-XNGFIGEISA-N
XLogP2.65
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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,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
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
(1R,7R)-N-cyclopentyl-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176542535
(1R,5R,6S,7R)-3-(4-methoxyphenyl)-4-oxo-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98861271
(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
(1S,5R,7R)-N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 135639447
(1S,5S,6R,7S)-N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98861434
(1S,5S,7R)-N,3-bis(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70680850
(1S,5R,6S,7R)-N,3-bis(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 41025406
methyl (1S,5R,6S,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310371

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2sc(N3C[C@]45C=C[C@@H](O4)[C@@H](C(=O)NC4CCCC4)[C@H]5C3=O)nc2c1.
What is the InChIKey of (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?
The InChIKey is IYFIFVRJEYGKAR-XNGFIGEISA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-28-13-6-7-16-14(10-13)24-21(30-16)25-11-22-9-8-15(29-22)17(18(22)20(25)27)19(26)23-12-4-2-3-5-12/h6-10,12,15,17-18H,2-5,11H2,1H3,(H,23,26)/t15-,17-,18+,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 425.51 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99988521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).