[2-[[3-[(1R,7S)-5-methyl-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-1,3-thiazol-4-yl]carbamic acid

C18H18N8O6S — CID 146585791

IUPAC[2-[[3-[(1R,7S)-5-methyl-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-1,3-thiazol-4-yl]carbamic acid
SMILESC=CCON1C(=O)N2C[C@H]1c1cnn(C)c1[C@H]2c1noc(=O)n1Cc1nc(NC(=O)O)cs1
InChIInChI=1S/C18H18N8O6S/c1-3-4-31-26-10-6-24(17(26)29)14(13-9(10)5-19-23(13)2)15-22-32-18(30)25(15)7-12-20-11(8-33-12)21-16(27)28/h3,5,8,10,14,21H,1,4,6-7H2,2H3,(H,27,28)/t10-,14-/m0/s1
InChIKeyCAPZNIHWVNKXSP-HZMBPMFUSA-N
MW474.46 g/mol
LogP1.16
Rot. Bonds7

About [2-[[3-[(1R,7S)-5-methyl-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-1,3-thiazol-4-yl]carbamic acid

[2-[[3-[(1R,7S)-5-methyl-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-1,3-thiazol-4-yl]carbamic acid (PubChem CID 146585791) has the molecular formula C18H18N8O6S and a molecular weight of 474.46 g/mol. Its IUPAC name is [2-[[3-[(1R,7S)-5-methyl-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-1,3-thiazol-4-yl]carbamic acid.

Molecular Properties

Compound Name[2-[[3-[(1R,7S)-5-methyl-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-1,3-thiazol-4-yl]carbamic acid
PubChem CID146585791
Molecular FormulaC18H18N8O6S
Molecular Weight474.46 g/mol
Exact Mass474.11
IUPAC Name[2-[[3-[(1R,7S)-5-methyl-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-1,3-thiazol-4-yl]carbamic acid
SMILESC=CCON1C(=O)N2C[C@H]1c1cnn(C)c1[C@H]2c1noc(=O)n1Cc1nc(NC(=O)O)cs1
InChIInChI=1S/C18H18N8O6S/c1-3-4-31-26-10-6-24(17(26)29)14(13-9(10)5-19-23(13)2)15-22-32-18(30)25(15)7-12-20-11(8-33-12)21-16(27)28/h3,5,8,10,14,21H,1,4,6-7H2,2H3,(H,27,28)/t10-,14-/m0/s1
InChIKeyCAPZNIHWVNKXSP-HZMBPMFUSA-N
XLogP1.16
TPSA160.85 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.46
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-[[3-[(1R,7S)-5-methyl-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-1,3-thiazol-4-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-[(1R,7S)-5-methyl-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-1,3-thiazol-4-yl]carbamic acid?
The IUPAC name of [2-[[3-[(1R,7S)-5-methyl-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-1,3-thiazol-4-yl]carbamic acid (CID 146585791) is [2-[[3-[(1R,7S)-5-methyl-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-1,3-thiazol-4-yl]carbamic acid.
What is the SMILES notation for [2-[[3-[(1R,7S)-5-methyl-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-1,3-thiazol-4-yl]carbamic acid?
The canonical SMILES for [2-[[3-[(1R,7S)-5-methyl-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-1,3-thiazol-4-yl]carbamic acid is C=CCON1C(=O)N2C[C@H]1c1cnn(C)c1[C@H]2c1noc(=O)n1Cc1nc(NC(=O)O)cs1.
What is the InChIKey of [2-[[3-[(1R,7S)-5-methyl-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-1,3-thiazol-4-yl]carbamic acid?
The InChIKey is CAPZNIHWVNKXSP-HZMBPMFUSA-N. The full InChI is InChI=1S/C18H18N8O6S/c1-3-4-31-26-10-6-24(17(26)29)14(13-9(10)5-19-23(13)2)15-22-32-18(30)25(15)7-12-20-11(8-33-12)21-16(27)28/h3,5,8,10,14,21H,1,4,6-7H2,2H3,(H,27,28)/t10-,14-/m0/s1.
What are the key properties of [2-[[3-[(1R,7S)-5-methyl-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-1,3-thiazol-4-yl]carbamic acid?
[2-[[3-[(1R,7S)-5-methyl-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-1,3-thiazol-4-yl]carbamic acid has a molecular weight of 474.46 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[(1R,7S)-5-methyl-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-1,3-thiazol-4-yl]carbamic acid is sourced from PubChem (CID 146585791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).