4-[4-(furan-3-ylmethoxy)-2-(1-methylpiperidin-4-yl)pyrimidin-5-yl]sulfanylbenzamide

C22H24N4O3S — CID 130328295

IUPAC4-[4-(furan-3-ylmethoxy)-2-(1-methylpiperidin-4-yl)pyrimidin-5-yl]sulfanylbenzamide
SMILESCN1CCC(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCc3ccoc3)n2)CC1
InChIInChI=1S/C22H24N4O3S/c1-26-9-6-17(7-10-26)21-24-12-19(22(25-21)29-14-15-8-11-28-13-15)30-18-4-2-16(3-5-18)20(23)27/h2-5,8,11-13,17H,6-7,9-10,14H2,1H3,(H2,23,27)
InChIKeyIWBQMANMCDWOHH-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.71
Rot. Bonds7

About 4-[4-(furan-3-ylmethoxy)-2-(1-methylpiperidin-4-yl)pyrimidin-5-yl]sulfanylbenzamide

4-[4-(furan-3-ylmethoxy)-2-(1-methylpiperidin-4-yl)pyrimidin-5-yl]sulfanylbenzamide (PubChem CID 130328295) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 4-[4-(furan-3-ylmethoxy)-2-(1-methylpiperidin-4-yl)pyrimidin-5-yl]sulfanylbenzamide.

Molecular Properties

Compound Name4-[4-(furan-3-ylmethoxy)-2-(1-methylpiperidin-4-yl)pyrimidin-5-yl]sulfanylbenzamide
PubChem CID130328295
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name4-[4-(furan-3-ylmethoxy)-2-(1-methylpiperidin-4-yl)pyrimidin-5-yl]sulfanylbenzamide
SMILESCN1CCC(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCc3ccoc3)n2)CC1
InChIInChI=1S/C22H24N4O3S/c1-26-9-6-17(7-10-26)21-24-12-19(22(25-21)29-14-15-8-11-28-13-15)30-18-4-2-16(3-5-18)20(23)27/h2-5,8,11-13,17H,6-7,9-10,14H2,1H3,(H2,23,27)
InChIKeyIWBQMANMCDWOHH-UHFFFAOYSA-N
XLogP3.71
TPSA94.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(furan-3-ylmethoxy)-2-(1-methylpiperidin-4-yl)pyrimidin-5-yl]sulfanylbenzamide?
The IUPAC name of 4-[4-(furan-3-ylmethoxy)-2-(1-methylpiperidin-4-yl)pyrimidin-5-yl]sulfanylbenzamide (CID 130328295) is 4-[4-(furan-3-ylmethoxy)-2-(1-methylpiperidin-4-yl)pyrimidin-5-yl]sulfanylbenzamide.
What is the SMILES notation for 4-[4-(furan-3-ylmethoxy)-2-(1-methylpiperidin-4-yl)pyrimidin-5-yl]sulfanylbenzamide?
The canonical SMILES for 4-[4-(furan-3-ylmethoxy)-2-(1-methylpiperidin-4-yl)pyrimidin-5-yl]sulfanylbenzamide is CN1CCC(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCc3ccoc3)n2)CC1.
What is the InChIKey of 4-[4-(furan-3-ylmethoxy)-2-(1-methylpiperidin-4-yl)pyrimidin-5-yl]sulfanylbenzamide?
The InChIKey is IWBQMANMCDWOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-26-9-6-17(7-10-26)21-24-12-19(22(25-21)29-14-15-8-11-28-13-15)30-18-4-2-16(3-5-18)20(23)27/h2-5,8,11-13,17H,6-7,9-10,14H2,1H3,(H2,23,27).
What are the key properties of 4-[4-(furan-3-ylmethoxy)-2-(1-methylpiperidin-4-yl)pyrimidin-5-yl]sulfanylbenzamide?
4-[4-(furan-3-ylmethoxy)-2-(1-methylpiperidin-4-yl)pyrimidin-5-yl]sulfanylbenzamide has a molecular weight of 424.53 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(furan-3-ylmethoxy)-2-(1-methylpiperidin-4-yl)pyrimidin-5-yl]sulfanylbenzamide is sourced from PubChem (CID 130328295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).