N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide

C23H23N5O3S — CID 122262444

IUPACN-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide
SMILESCOc1ccc(-c2cc(CNC(=O)CC3CSc4nc5c(c(=O)n43)CCC5)ncn2)cc1
InChIInChI=1S/C23H23N5O3S/c1-31-17-7-5-14(6-8-17)20-9-15(25-13-26-20)11-24-21(29)10-16-12-32-23-27-19-4-2-3-18(19)22(30)28(16)23/h5-9,13,16H,2-4,10-12H2,1H3,(H,24,29)
InChIKeyRDMLLOHPMYGJLS-UHFFFAOYSA-N
MW449.54 g/mol
LogP2.55
Rot. Bonds6

About N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide

N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide (PubChem CID 122262444) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide.

Molecular Properties

Compound NameN-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide
PubChem CID122262444
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC NameN-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide
SMILESCOc1ccc(-c2cc(CNC(=O)CC3CSc4nc5c(c(=O)n43)CCC5)ncn2)cc1
InChIInChI=1S/C23H23N5O3S/c1-31-17-7-5-14(6-8-17)20-9-15(25-13-26-20)11-24-21(29)10-16-12-32-23-27-19-4-2-3-18(19)22(30)28(16)23/h5-9,13,16H,2-4,10-12H2,1H3,(H,24,29)
InChIKeyRDMLLOHPMYGJLS-UHFFFAOYSA-N
XLogP2.55
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide?
The IUPAC name of N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide (CID 122262444) is N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide.
What is the SMILES notation for N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide?
The canonical SMILES for N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide is COc1ccc(-c2cc(CNC(=O)CC3CSc4nc5c(c(=O)n43)CCC5)ncn2)cc1.
What is the InChIKey of N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide?
The InChIKey is RDMLLOHPMYGJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-31-17-7-5-14(6-8-17)20-9-15(25-13-26-20)11-24-21(29)10-16-12-32-23-27-19-4-2-3-18(19)22(30)28(16)23/h5-9,13,16H,2-4,10-12H2,1H3,(H,24,29).
What are the key properties of N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide?
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide has a molecular weight of 449.54 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide is sourced from PubChem (CID 122262444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).