2-[(1R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C22H24N4OS2 — CID 31379835

IUPAC2-[(1R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc([C@@H](C)N3CCC(c4nc5ccccc5s4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C22H24N4OS2/c1-12-14(3)28-22-18(12)20(27)24-19(25-22)13(2)26-10-8-15(9-11-26)21-23-16-6-4-5-7-17(16)29-21/h4-7,13,15H,8-11H2,1-3H3,(H,24,25,27)/t13-/m1/s1
InChIKeyGOLFUVVMWJGGDR-CYBMUJFWSA-N
MW424.60 g/mol
LogP5.15
Rot. Bonds3

About 2-[(1R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(1R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 31379835) has the molecular formula C22H24N4OS2 and a molecular weight of 424.60 g/mol. Its IUPAC name is 2-[(1R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID31379835
Molecular FormulaC22H24N4OS2
Molecular Weight424.60 g/mol
Exact Mass424.14
IUPAC Name2-[(1R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc([C@@H](C)N3CCC(c4nc5ccccc5s4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C22H24N4OS2/c1-12-14(3)28-22-18(12)20(27)24-19(25-22)13(2)26-10-8-15(9-11-26)21-23-16-6-4-5-7-17(16)29-21/h4-7,13,15H,8-11H2,1-3H3,(H,24,25,27)/t13-/m1/s1
InChIKeyGOLFUVVMWJGGDR-CYBMUJFWSA-N
XLogP5.15
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.60
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[4-(1-hydroxyethyl)piperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 111113875
N-[1-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]thiophene-2-carboxamide
CID 47548315
2-[(1R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135928225
2-[1-(4-ethylpiperazin-1-yl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 86976470
ethyl 1-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperidine-4-carboxylate
CID 51167935
2-[(1S)-1-[(3R)-3-hydroxypiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 99850810
N-benzyl-2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]acetamide
CID 43039765
2-[(1S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135809096
2-[(1S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 9207421
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-carbamoylpropanamide
CID 9336787
2-[1-(1H-benzimidazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 16539522
5,6-dimethyl-2-[(1S)-1-(3-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 100765313

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 31379835) is 2-[(1R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc([C@@H](C)N3CCC(c4nc5ccccc5s4)CC3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[(1R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is GOLFUVVMWJGGDR-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H24N4OS2/c1-12-14(3)28-22-18(12)20(27)24-19(25-22)13(2)26-10-8-15(9-11-26)21-23-16-6-4-5-7-17(16)29-21/h4-7,13,15H,8-11H2,1-3H3,(H,24,25,27)/t13-/m1/s1.
What are the key properties of 2-[(1R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(1R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 424.60 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 31379835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).