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

C21H24N4O2S2 — CID 46656405

IUPAC7-[[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCC1CCc2sc(C(=O)N3CCN(Cc4cc(=O)n5ccsc5n4)CC3)cc2C1
InChIInChI=1S/C21H24N4O2S2/c1-14-2-3-17-15(10-14)11-18(29-17)20(27)24-6-4-23(5-7-24)13-16-12-19(26)25-8-9-28-21(25)22-16/h8-9,11-12,14H,2-7,10,13H2,1H3
InChIKeyRDHRRCLLEDWUOJ-UHFFFAOYSA-N
MW428.58 g/mol
LogP2.90
Rot. Bonds3

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

7-[[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46656405) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 7-[[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID46656405
Molecular FormulaC21H24N4O2S2
Molecular Weight428.58 g/mol
Exact Mass428.13
IUPAC Name7-[[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCC1CCc2sc(C(=O)N3CCN(Cc4cc(=O)n5ccsc5n4)CC3)cc2C1
InChIInChI=1S/C21H24N4O2S2/c1-14-2-3-17-15(10-14)11-18(29-17)20(27)24-6-4-23(5-7-24)13-16-12-19(26)25-8-9-28-21(25)22-16/h8-9,11-12,14H,2-7,10,13H2,1H3
InChIKeyRDHRRCLLEDWUOJ-UHFFFAOYSA-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

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

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Related Compounds

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
(4-ethylpiperazin-1-yl)-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 27233412
(4-ethylpiperazin-1-yl)-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 27233410
(4-methylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 17250068
[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226422
[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 72931187
[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 9181332
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 55372010
7-[[4-(1,2-dihydroacenaphthylene-5-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42925929
7-[[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46656294
[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 2562324
7-[[4-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 55685928

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 46656405) is 7-[[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CC1CCc2sc(C(=O)N3CCN(Cc4cc(=O)n5ccsc5n4)CC3)cc2C1.
What is the InChIKey of 7-[[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is RDHRRCLLEDWUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-14-2-3-17-15(10-14)11-18(29-17)20(27)24-6-4-23(5-7-24)13-16-12-19(26)25-8-9-28-21(25)22-16/h8-9,11-12,14H,2-7,10,13H2,1H3.
What are the key properties of 7-[[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-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-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46656405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).