2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide

C25H31N5OS2 — CID 134595358

IUPAC2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide
SMILESNc1nc(SCC(=O)NCCN2CCCCC2)nc2sc3c(c12)CCC(c1ccccc1)C3
InChIInChI=1S/C25H31N5OS2/c26-23-22-19-10-9-18(17-7-3-1-4-8-17)15-20(19)33-24(22)29-25(28-23)32-16-21(31)27-11-14-30-12-5-2-6-13-30/h1,3-4,7-8,18H,2,5-6,9-16H2,(H,27,31)(H2,26,28,29)
InChIKeyWWLOFKJKQYXHIY-UHFFFAOYSA-N
MW481.69 g/mol
LogP4.24
Rot. Bonds7

About 2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide

2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide (PubChem CID 134595358) has the molecular formula C25H31N5OS2 and a molecular weight of 481.69 g/mol. Its IUPAC name is 2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide
PubChem CID134595358
Molecular FormulaC25H31N5OS2
Molecular Weight481.69 g/mol
Exact Mass481.20
IUPAC Name2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide
SMILESNc1nc(SCC(=O)NCCN2CCCCC2)nc2sc3c(c12)CCC(c1ccccc1)C3
InChIInChI=1S/C25H31N5OS2/c26-23-22-19-10-9-18(17-7-3-1-4-8-17)15-20(19)33-24(22)29-25(28-23)32-16-21(31)27-11-14-30-12-5-2-6-13-30/h1,3-4,7-8,18H,2,5-6,9-16H2,(H,27,31)(H2,26,28,29)
InChIKeyWWLOFKJKQYXHIY-UHFFFAOYSA-N
XLogP4.24
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.69
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide?
The IUPAC name of 2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide (CID 134595358) is 2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide is Nc1nc(SCC(=O)NCCN2CCCCC2)nc2sc3c(c12)CCC(c1ccccc1)C3.
What is the InChIKey of 2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide?
The InChIKey is WWLOFKJKQYXHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5OS2/c26-23-22-19-10-9-18(17-7-3-1-4-8-17)15-20(19)33-24(22)29-25(28-23)32-16-21(31)27-11-14-30-12-5-2-6-13-30/h1,3-4,7-8,18H,2,5-6,9-16H2,(H,27,31)(H2,26,28,29).
What are the key properties of 2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide?
2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide has a molecular weight of 481.69 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide is sourced from PubChem (CID 134595358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).