(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

C16H21N3O4S — CID 51556070

IUPAC(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
SMILESO=C(N[C@@H]1CCS(=O)(=O)C1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C16H21N3O4S/c20-15-3-1-2-14-12-6-11(8-19(14)15)7-18(9-12)16(21)17-13-4-5-24(22,23)10-13/h1-3,11-13H,4-10H2,(H,17,21)/t11-,12+,13-/m1/s1
InChIKeyNGUJOKJTVRDRLD-FRRDWIJNSA-N
MW351.43 g/mol
LogP0.16
Rot. Bonds1

About (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

(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 (PubChem CID 51556070) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51556070
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name(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
SMILESO=C(N[C@@H]1CCS(=O)(=O)C1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C16H21N3O4S/c20-15-3-1-2-14-12-6-11(8-19(14)15)7-18(9-12)16(21)17-13-4-5-24(22,23)10-13/h1-3,11-13H,4-10H2,(H,17,21)/t11-,12+,13-/m1/s1
InChIKeyNGUJOKJTVRDRLD-FRRDWIJNSA-N
XLogP0.16
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 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
(1R)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 154809041
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
(1R,9R)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 40542666
(1R,9S)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163034267
(1S,9R)-6-oxo-N-[6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]hexyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 71618839
(1S,9R)-N-(1-adamantyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 72735124
1-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 71755225
(1S,9S)-N-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 7533352
N-(3-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 3226880
(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771
methyl (2S)-3-methyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]butanoate
CID 171153007

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(N[C@@H]1CCS(=O)(=O)C1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (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?
The InChIKey is NGUJOKJTVRDRLD-FRRDWIJNSA-N. The full InChI is InChI=1S/C16H21N3O4S/c20-15-3-1-2-14-12-6-11(8-19(14)15)7-18(9-12)16(21)17-13-4-5-24(22,23)10-13/h1-3,11-13H,4-10H2,(H,17,21)/t11-,12+,13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 351.43 g/mol, XLogP of 0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51556070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).