(4S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(methoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

C22H22F2N4O4S — CID 69086774

About (4S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(methoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

(4S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(methoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 69086774) has the molecular formula C22H22F2N4O4S and a molecular weight of 476.51 g/mol. Its IUPAC name is (4S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(methoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.

Molecular Properties

• Compound Name: (4S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(methoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
• PubChem CID: 69086774
• Molecular Formula: C22H22F2N4O4S
• Molecular Weight: 476.51 g/mol
• Exact Mass: 476.13
• IUPAC Name: (4S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(methoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
• SMILES: COC[C@@H]1CN(C(C)C)C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn21
• InChI: InChI=1S/C22H22F2N4O4S/c1-11(2)27-8-14(10-32-3)28-9-15(19(29)20(30)18(28)22(27)31)21-26-25-17(33-21)6-12-4-5-13(23)7-16(12)24/h4-5,7,9,11,14,30H,6,8,10H2,1-3H3/t14-/m0/s1
• InChIKey: MFNOVODQPPUCEV-AWEZNQCLSA-N
• XLogP: 2.99
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.51
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(methoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?

The IUPAC name of (4S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(methoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (CID 69086774) is (4S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(methoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.

What is the SMILES notation for (4S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(methoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?

The canonical SMILES for (4S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(methoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is COC[C@@H]1CN(C(C)C)C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn21.

What is the InChIKey of (4S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(methoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?

The InChIKey is MFNOVODQPPUCEV-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22F2N4O4S/c1-11(2)27-8-14(10-32-3)28-9-15(19(29)20(30)18(28)22(27)31)21-26-25-17(33-21)6-12-4-5-13(23)7-16(12)24/h4-5,7,9,11,14,30H,6,8,10H2,1-3H3/t14-/m0/s1.

What are the key properties of (4S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(methoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?

(4S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(methoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 476.51 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(methoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 69086774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).