3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide

C21H21N3O4S — CID 98521137

IUPAC3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
SMILESCOc1ccc2nc(NC(=O)CCN3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4CC3)sc2c1
InChIInChI=1S/C21H21N3O4S/c1-28-13-6-7-14-15(10-13)29-21(22-14)23-16(25)8-9-24-19(26)17-11-2-3-12(5-4-11)18(17)20(24)27/h2-3,6-7,10-12,17-18H,4-5,8-9H2,1H3,(H,22,23,25)/t11-,12-,17+,18+/m0/s1
InChIKeyRDNMDIRVDNJRNC-YDOWWZDFSA-N
MW411.48 g/mol
LogP2.83
Rot. Bonds5

About 3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide

3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide (PubChem CID 98521137) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
PubChem CID98521137
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
SMILESCOc1ccc2nc(NC(=O)CCN3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4CC3)sc2c1
InChIInChI=1S/C21H21N3O4S/c1-28-13-6-7-14-15(10-13)29-21(22-14)23-16(25)8-9-24-19(26)17-11-2-3-12(5-4-11)18(17)20(24)27/h2-3,6-7,10-12,17-18H,4-5,8-9H2,1H3,(H,22,23,25)/t11-,12-,17+,18+/m0/s1
InChIKeyRDNMDIRVDNJRNC-YDOWWZDFSA-N
XLogP2.83
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyrrol-1-ylpropanamide
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3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 17404886
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
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CID 2694590
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 7545140
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 30285351
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-5-phenylpentanamide
CID 108807550
3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
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CID 2163146

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide (CID 98521137) is 3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide is COc1ccc2nc(NC(=O)CCN3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4CC3)sc2c1.
What is the InChIKey of 3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is RDNMDIRVDNJRNC-YDOWWZDFSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-28-13-6-7-14-15(10-13)29-21(22-14)23-16(25)8-9-24-19(26)17-11-2-3-12(5-4-11)18(17)20(24)27/h2-3,6-7,10-12,17-18H,4-5,8-9H2,1H3,(H,22,23,25)/t11-,12-,17+,18+/m0/s1.
What are the key properties of 3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide?
3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 411.48 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 98521137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).