(1R,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C20H17N3O5S — CID 99641584

IUPAC(1R,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESO=C(Nc1nccs1)[C@@H]1[C@H]2C=C[C@@]3(CN(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]13)O2
InChIInChI=1S/C20H17N3O5S/c24-17(22-19-21-5-6-29-19)15-13-3-4-20(28-13)9-23(18(25)16(15)20)8-11-1-2-12-14(7-11)27-10-26-12/h1-7,13,15-16H,8-10H2,(H,21,22,24)/t13-,15-,16-,20+/m1/s1
InChIKeyFSAQPVVOTUFKIP-CQNRTFJUSA-N
MW411.44 g/mol
LogP1.79
Rot. Bonds4

About (1R,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1R,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 99641584) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is (1R,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID99641584
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name(1R,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESO=C(Nc1nccs1)[C@@H]1[C@H]2C=C[C@@]3(CN(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]13)O2
InChIInChI=1S/C20H17N3O5S/c24-17(22-19-21-5-6-29-19)15-13-3-4-20(28-13)9-23(18(25)16(15)20)8-11-1-2-12-14(7-11)27-10-26-12/h1-7,13,15-16H,8-10H2,(H,21,22,24)/t13-,15-,16-,20+/m1/s1
InChIKeyFSAQPVVOTUFKIP-CQNRTFJUSA-N
XLogP1.79
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1S,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 53352089
(1S,5R,6R,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 92504479
(1R,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 100886659
(1S,5S,6S,7S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23309350
(1R,5R,6R,7S)-3-(furan-2-ylmethyl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 41010290
(1R)-3-(furan-2-ylmethyl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176521278
(1R,5R,6R,7S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 163057304
(1R,5S,6R,7S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 163057302
(1S,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 92504439
(1R,5S,6S,7S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 40854663
(1R,5R,6R,7S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 162977863
(1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 51551968

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1R,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 99641584) is (1R,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1R,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1R,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is O=C(Nc1nccs1)[C@@H]1[C@H]2C=C[C@@]3(CN(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]13)O2.
What is the InChIKey of (1R,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is FSAQPVVOTUFKIP-CQNRTFJUSA-N. The full InChI is InChI=1S/C20H17N3O5S/c24-17(22-19-21-5-6-29-19)15-13-3-4-20(28-13)9-23(18(25)16(15)20)8-11-1-2-12-14(7-11)27-10-26-12/h1-7,13,15-16H,8-10H2,(H,21,22,24)/t13-,15-,16-,20+/m1/s1.
What are the key properties of (1R,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1R,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 411.44 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 99641584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).