N-ethyl-N-[2-[(4S)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]ethyl]-2-methylpropanamide

C28H34FN5O4S — CID 69087090

IUPACN-ethyl-N-[2-[(4S)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]ethyl]-2-methylpropanamide
SMILESCCN(CC[C@H]1CN(C(C)C)C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4)s3)cn21)C(=O)C(C)C
InChIInChI=1S/C28H34FN5O4S/c1-6-32(27(37)16(2)3)12-11-20-14-33(17(4)5)28(38)23-25(36)24(35)21(15-34(20)23)26-31-30-22(39-26)13-18-7-9-19(29)10-8-18/h7-10,15-17,20,36H,6,11-14H2,1-5H3/t20-/m0/s1
InChIKeyXIZNPEKVYYWTOM-FQEVSTJZSA-N
MW555.68 g/mol
LogP4.10
Rot. Bonds9

About N-ethyl-N-[2-[(4S)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]ethyl]-2-methylpropanamide

N-ethyl-N-[2-[(4S)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]ethyl]-2-methylpropanamide (PubChem CID 69087090) has the molecular formula C28H34FN5O4S and a molecular weight of 555.68 g/mol. Its IUPAC name is N-ethyl-N-[2-[(4S)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[(4S)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]ethyl]-2-methylpropanamide
PubChem CID69087090
Molecular FormulaC28H34FN5O4S
Molecular Weight555.68 g/mol
Exact Mass555.23
IUPAC NameN-ethyl-N-[2-[(4S)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]ethyl]-2-methylpropanamide
SMILESCCN(CC[C@H]1CN(C(C)C)C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4)s3)cn21)C(=O)C(C)C
InChIInChI=1S/C28H34FN5O4S/c1-6-32(27(37)16(2)3)12-11-20-14-33(17(4)5)28(38)23-25(36)24(35)21(15-34(20)23)26-31-30-22(39-26)13-18-7-9-19(29)10-8-18/h7-10,15-17,20,36H,6,11-14H2,1-5H3/t20-/m0/s1
InChIKeyXIZNPEKVYYWTOM-FQEVSTJZSA-N
XLogP4.10
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[(4S)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]ethyl]-2-methylpropanamide?
The IUPAC name of N-ethyl-N-[2-[(4S)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]ethyl]-2-methylpropanamide (CID 69087090) is N-ethyl-N-[2-[(4S)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-ethyl-N-[2-[(4S)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]ethyl]-2-methylpropanamide?
The canonical SMILES for N-ethyl-N-[2-[(4S)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]ethyl]-2-methylpropanamide is CCN(CC[C@H]1CN(C(C)C)C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4)s3)cn21)C(=O)C(C)C.
What is the InChIKey of N-ethyl-N-[2-[(4S)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]ethyl]-2-methylpropanamide?
The InChIKey is XIZNPEKVYYWTOM-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H34FN5O4S/c1-6-32(27(37)16(2)3)12-11-20-14-33(17(4)5)28(38)23-25(36)24(35)21(15-34(20)23)26-31-30-22(39-26)13-18-7-9-19(29)10-8-18/h7-10,15-17,20,36H,6,11-14H2,1-5H3/t20-/m0/s1.
What are the key properties of N-ethyl-N-[2-[(4S)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]ethyl]-2-methylpropanamide?
N-ethyl-N-[2-[(4S)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]ethyl]-2-methylpropanamide has a molecular weight of 555.68 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[(4S)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]ethyl]-2-methylpropanamide is sourced from PubChem (CID 69087090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).