2-[[2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole

C22H23N5OS3 — CID 2537696

IUPAC2-[[2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESc1csc(-c2nnc(Sc3nc(CN4CCCCC4)nc4sc5c(c34)CCCC5)o2)c1
InChIInChI=1S/C22H23N5OS3/c1-4-10-27(11-5-1)13-17-23-20-18(14-7-2-3-8-15(14)30-20)21(24-17)31-22-26-25-19(28-22)16-9-6-12-29-16/h6,9,12H,1-5,7-8,10-11,13H2
InChIKeyWGUKYWOWYZNOBK-UHFFFAOYSA-N
MW469.66 g/mol
LogP5.82
Rot. Bonds5

About 2-[[2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole

2-[[2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole (PubChem CID 2537696) has the molecular formula C22H23N5OS3 and a molecular weight of 469.66 g/mol. Its IUPAC name is 2-[[2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
PubChem CID2537696
Molecular FormulaC22H23N5OS3
Molecular Weight469.66 g/mol
Exact Mass469.11
IUPAC Name2-[[2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESc1csc(-c2nnc(Sc3nc(CN4CCCCC4)nc4sc5c(c34)CCCC5)o2)c1
InChIInChI=1S/C22H23N5OS3/c1-4-10-27(11-5-1)13-17-23-20-18(14-7-2-3-8-15(14)30-20)21(24-17)31-22-26-25-19(28-22)16-9-6-12-29-16/h6,9,12H,1-5,7-8,10-11,13H2
InChIKeyWGUKYWOWYZNOBK-UHFFFAOYSA-N
XLogP5.82
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.66
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[[2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole (CID 2537696) is 2-[[2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole is c1csc(-c2nnc(Sc3nc(CN4CCCCC4)nc4sc5c(c34)CCCC5)o2)c1.
What is the InChIKey of 2-[[2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The InChIKey is WGUKYWOWYZNOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS3/c1-4-10-27(11-5-1)13-17-23-20-18(14-7-2-3-8-15(14)30-20)21(24-17)31-22-26-25-19(28-22)16-9-6-12-29-16/h6,9,12H,1-5,7-8,10-11,13H2.
What are the key properties of 2-[[2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
2-[[2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole has a molecular weight of 469.66 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 2537696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).