2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C27H27FN4O3S2 — CID 2241609

About 2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2241609) has the molecular formula C27H27FN4O3S2 and a molecular weight of 538.67 g/mol. Its IUPAC name is 2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 2241609
• Molecular Formula: C27H27FN4O3S2
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.15
• IUPAC Name: 2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(SCC(=O)N2CCC(c3noc4ccc(F)cc34)CC2)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C27H27FN4O3S2/c1-2-11-32-26(34)23-18-5-3-4-6-21(18)37-25(23)29-27(32)36-15-22(33)31-12-9-16(10-13-31)24-19-14-17(28)7-8-20(19)35-30-24/h2,7-8,14,16H,1,3-6,9-13,15H2
• InChIKey: XAEAYYSKWYLNLK-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 81.23 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2241609) is 2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C=CCn1c(SCC(=O)N2CCC(c3noc4ccc(F)cc34)CC2)nc2sc3c(c2c1=O)CCCC3.

What is the InChIKey of 2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is XAEAYYSKWYLNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3S2/c1-2-11-32-26(34)23-18-5-3-4-6-21(18)37-25(23)29-27(32)36-15-22(33)31-12-9-16(10-13-31)24-19-14-17(28)7-8-20(19)35-30-24/h2,7-8,14,16H,1,3-6,9-13,15H2.

What are the key properties of 2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 538.67 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2241609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).