7-[[4-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C21H24N4O2S2 — CID 51511182

IUPAC7-[[4-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESC[C@@H]1CCc2c(C(=O)N3CCN(Cc4cc(=O)n5ccsc5n4)CC3)csc2C1
InChIInChI=1S/C21H24N4O2S2/c1-14-2-3-16-17(13-29-18(16)10-14)20(27)24-6-4-23(5-7-24)12-15-11-19(26)25-8-9-28-21(25)22-15/h8-9,11,13-14H,2-7,10,12H2,1H3/t14-/m1/s1
InChIKeyCNACHESXJJJCGE-CQSZACIVSA-N
MW428.58 g/mol
LogP2.90
Rot. Bonds3

About 7-[[4-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[4-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 51511182) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 7-[[4-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID51511182
Molecular FormulaC21H24N4O2S2
Molecular Weight428.58 g/mol
Exact Mass428.13
IUPAC Name7-[[4-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESC[C@@H]1CCc2c(C(=O)N3CCN(Cc4cc(=O)n5ccsc5n4)CC3)csc2C1
InChIInChI=1S/C21H24N4O2S2/c1-14-2-3-16-17(13-29-18(16)10-14)20(27)24-6-4-23(5-7-24)12-15-11-19(26)25-8-9-28-21(25)22-15/h8-9,11,13-14H,2-7,10,12H2,1H3/t14-/m1/s1
InChIKeyCNACHESXJJJCGE-CQSZACIVSA-N
XLogP2.90
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 51511182) is 7-[[4-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is C[C@@H]1CCc2c(C(=O)N3CCN(Cc4cc(=O)n5ccsc5n4)CC3)csc2C1.
What is the InChIKey of 7-[[4-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is CNACHESXJJJCGE-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-14-2-3-16-17(13-29-18(16)10-14)20(27)24-6-4-23(5-7-24)12-15-11-19(26)25-8-9-28-21(25)22-15/h8-9,11,13-14H,2-7,10,12H2,1H3/t14-/m1/s1.
What are the key properties of 7-[[4-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 428.58 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 51511182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).