N-(1,1-dioxothiolan-3-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide

C17H23N3O4S — CID 138987267

IUPACN-(1,1-dioxothiolan-3-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide
SMILESO=C(CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N3O4S/c21-16(18-14-4-5-25(23,24)11-14)10-19-7-12-6-13(9-19)15-2-1-3-17(22)20(15)8-12/h1-3,12-14H,4-11H2,(H,18,21)/t12-,13-,14?/m0/s1
InChIKeyIVNRDTGAWZVHAS-RFHHWMCGSA-N
MW365.46 g/mol
LogP-0.43
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide

N-(1,1-dioxothiolan-3-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide (PubChem CID 138987267) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide
PubChem CID138987267
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide
SMILESO=C(CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N3O4S/c21-16(18-14-4-5-25(23,24)11-14)10-19-7-12-6-13(9-19)15-2-1-3-17(22)20(15)8-12/h1-3,12-14H,4-11H2,(H,18,21)/t12-,13-,14?/m0/s1
InChIKeyIVNRDTGAWZVHAS-RFHHWMCGSA-N
XLogP-0.43
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,1-dioxothiolan-3-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide with MolForge

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 3407902
(1S,9S)-N-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 51556070
2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
CID 98202622
(1S,9R)-11-[(3R)-3-hydroxy-2-oxobutyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163008891
N-(5-bromo-2-pyridinyl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide
CID 98083498
(1S,9R)-11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11921772
prop-2-ynyl 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetate
CID 162854555
N-(5-ethyl-1,3-thiazol-2-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide
CID 98229661
4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoic acid
CID 3674354
(1R,9R)-11-[(2S)-3-chloro-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6941987
(1S)-11-(2-hydroxy-2-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157031
2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 30726667

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide (CID 138987267) is N-(1,1-dioxothiolan-3-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide is O=C(CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide?
The InChIKey is IVNRDTGAWZVHAS-RFHHWMCGSA-N. The full InChI is InChI=1S/C17H23N3O4S/c21-16(18-14-4-5-25(23,24)11-14)10-19-7-12-6-13(9-19)15-2-1-3-17(22)20(15)8-12/h1-3,12-14H,4-11H2,(H,18,21)/t12-,13-,14?/m0/s1.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide has a molecular weight of 365.46 g/mol, XLogP of -0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide is sourced from PubChem (CID 138987267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).