N-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-5-propan-2-ylthiophene-3-carboxamide

C18H23N3O2S — CID 110117996

IUPACN-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-5-propan-2-ylthiophene-3-carboxamide
SMILESCC(C)c1cc(C(=O)NCc2ccnc(C3CCCOC3)n2)cs1
InChIInChI=1S/C18H23N3O2S/c1-12(2)16-8-14(11-24-16)18(22)20-9-15-5-6-19-17(21-15)13-4-3-7-23-10-13/h5-6,8,11-13H,3-4,7,9-10H2,1-2H3,(H,20,22)
InChIKeyYZEUZPGZHQASBM-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.49
Rot. Bonds5

About N-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-5-propan-2-ylthiophene-3-carboxamide

N-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-5-propan-2-ylthiophene-3-carboxamide (PubChem CID 110117996) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is N-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-5-propan-2-ylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-5-propan-2-ylthiophene-3-carboxamide
PubChem CID110117996
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC NameN-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-5-propan-2-ylthiophene-3-carboxamide
SMILESCC(C)c1cc(C(=O)NCc2ccnc(C3CCCOC3)n2)cs1
InChIInChI=1S/C18H23N3O2S/c1-12(2)16-8-14(11-24-16)18(22)20-9-15-5-6-19-17(21-15)13-4-3-7-23-10-13/h5-6,8,11-13H,3-4,7,9-10H2,1-2H3,(H,20,22)
InChIKeyYZEUZPGZHQASBM-UHFFFAOYSA-N
XLogP3.49
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-5-propan-2-ylthiophene-3-carboxamide?
The IUPAC name of N-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-5-propan-2-ylthiophene-3-carboxamide (CID 110117996) is N-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-5-propan-2-ylthiophene-3-carboxamide.
What is the SMILES notation for N-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-5-propan-2-ylthiophene-3-carboxamide?
The canonical SMILES for N-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-5-propan-2-ylthiophene-3-carboxamide is CC(C)c1cc(C(=O)NCc2ccnc(C3CCCOC3)n2)cs1.
What is the InChIKey of N-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-5-propan-2-ylthiophene-3-carboxamide?
The InChIKey is YZEUZPGZHQASBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-12(2)16-8-14(11-24-16)18(22)20-9-15-5-6-19-17(21-15)13-4-3-7-23-10-13/h5-6,8,11-13H,3-4,7,9-10H2,1-2H3,(H,20,22).
What are the key properties of N-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-5-propan-2-ylthiophene-3-carboxamide?
N-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-5-propan-2-ylthiophene-3-carboxamide has a molecular weight of 345.47 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-5-propan-2-ylthiophene-3-carboxamide is sourced from PubChem (CID 110117996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).