N-[[5,6-dimethyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine

C22H25N5O2S — CID 17437125

IUPACN-[[5,6-dimethyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1nc(Oc2ccc(-c3noc(C)n3)cc2)c2c(C)c(C)sc2n1
InChIInChI=1S/C22H25N5O2S/c1-6-27(7-2)12-18-24-21(19-13(3)14(4)30-22(19)25-18)28-17-10-8-16(9-11-17)20-23-15(5)29-26-20/h8-11H,6-7,12H2,1-5H3
InChIKeyNXTNHNNVXOHAEP-UHFFFAOYSA-N
MW423.54 g/mol
LogP5.30
Rot. Bonds7

About N-[[5,6-dimethyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine

N-[[5,6-dimethyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine (PubChem CID 17437125) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[[5,6-dimethyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[5,6-dimethyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine
PubChem CID17437125
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC NameN-[[5,6-dimethyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1nc(Oc2ccc(-c3noc(C)n3)cc2)c2c(C)c(C)sc2n1
InChIInChI=1S/C22H25N5O2S/c1-6-27(7-2)12-18-24-21(19-13(3)14(4)30-22(19)25-18)28-17-10-8-16(9-11-17)20-23-15(5)29-26-20/h8-11H,6-7,12H2,1-5H3
InChIKeyNXTNHNNVXOHAEP-UHFFFAOYSA-N
XLogP5.30
TPSA77.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.54
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[5,6-dimethyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine?
The IUPAC name of N-[[5,6-dimethyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine (CID 17437125) is N-[[5,6-dimethyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine.
What is the SMILES notation for N-[[5,6-dimethyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine?
The canonical SMILES for N-[[5,6-dimethyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine is CCN(CC)Cc1nc(Oc2ccc(-c3noc(C)n3)cc2)c2c(C)c(C)sc2n1.
What is the InChIKey of N-[[5,6-dimethyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine?
The InChIKey is NXTNHNNVXOHAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-6-27(7-2)12-18-24-21(19-13(3)14(4)30-22(19)25-18)28-17-10-8-16(9-11-17)20-23-15(5)29-26-20/h8-11H,6-7,12H2,1-5H3.
What are the key properties of N-[[5,6-dimethyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine?
N-[[5,6-dimethyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine has a molecular weight of 423.54 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5,6-dimethyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine is sourced from PubChem (CID 17437125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).