N-[(2R)-1-methoxypropan-2-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

C15H15N3O3S — CID 866592

IUPACN-[(2R)-1-methoxypropan-2-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCOC[C@@H](C)NC(=O)c1cc2c(=O)n3ccccc3nc2s1
InChIInChI=1S/C15H15N3O3S/c1-9(8-21-2)16-13(19)11-7-10-14(22-11)17-12-5-3-4-6-18(12)15(10)20/h3-7,9H,8H2,1-2H3,(H,16,19)/t9-/m1/s1
InChIKeyMELQILLUMDLSII-SECBINFHSA-N
MW317.37 g/mol
LogP1.67
Rot. Bonds4

About N-[(2R)-1-methoxypropan-2-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

N-[(2R)-1-methoxypropan-2-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 866592) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-[(2R)-1-methoxypropan-2-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-methoxypropan-2-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID866592
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC NameN-[(2R)-1-methoxypropan-2-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCOC[C@@H](C)NC(=O)c1cc2c(=O)n3ccccc3nc2s1
InChIInChI=1S/C15H15N3O3S/c1-9(8-21-2)16-13(19)11-7-10-14(22-11)17-12-5-3-4-6-18(12)15(10)20/h3-7,9H,8H2,1-2H3,(H,16,19)/t9-/m1/s1
InChIKeyMELQILLUMDLSII-SECBINFHSA-N
XLogP1.67
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-1-methoxypropan-2-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-methoxypropan-2-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The IUPAC name of N-[(2R)-1-methoxypropan-2-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 866592) is N-[(2R)-1-methoxypropan-2-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.
What is the SMILES notation for N-[(2R)-1-methoxypropan-2-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The canonical SMILES for N-[(2R)-1-methoxypropan-2-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is COC[C@@H](C)NC(=O)c1cc2c(=O)n3ccccc3nc2s1.
What is the InChIKey of N-[(2R)-1-methoxypropan-2-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The InChIKey is MELQILLUMDLSII-SECBINFHSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-9(8-21-2)16-13(19)11-7-10-14(22-11)17-12-5-3-4-6-18(12)15(10)20/h3-7,9H,8H2,1-2H3,(H,16,19)/t9-/m1/s1.
What are the key properties of N-[(2R)-1-methoxypropan-2-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
N-[(2R)-1-methoxypropan-2-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide has a molecular weight of 317.37 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-methoxypropan-2-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is sourced from PubChem (CID 866592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).