(5S)-5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one

C24H27FN6O3S — CID 58117875

IUPAC(5S)-5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
SMILESCN1C[C@@H](Nc2nc(N3CCC(c4nc5cc(F)ccc5o4)CC3)nc3c2S(=O)CC3)CCC1=O
InChIInChI=1S/C24H27FN6O3S/c1-30-13-16(3-5-20(30)32)26-22-21-17(8-11-35(21)33)28-24(29-22)31-9-6-14(7-10-31)23-27-18-12-15(25)2-4-19(18)34-23/h2,4,12,14,16H,3,5-11,13H2,1H3,(H,26,28,29)/t16-,35?/m0/s1
InChIKeySWSYHEKCXPXOTP-AXFFKAMTSA-N
MW498.58 g/mol
LogP2.84
Rot. Bonds4

About (5S)-5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one

(5S)-5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (PubChem CID 58117875) has the molecular formula C24H27FN6O3S and a molecular weight of 498.58 g/mol. Its IUPAC name is (5S)-5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
PubChem CID58117875
Molecular FormulaC24H27FN6O3S
Molecular Weight498.58 g/mol
Exact Mass498.18
IUPAC Name(5S)-5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
SMILESCN1C[C@@H](Nc2nc(N3CCC(c4nc5cc(F)ccc5o4)CC3)nc3c2S(=O)CC3)CCC1=O
InChIInChI=1S/C24H27FN6O3S/c1-30-13-16(3-5-20(30)32)26-22-21-17(8-11-35(21)33)28-24(29-22)31-9-6-14(7-10-31)23-27-18-12-15(25)2-4-19(18)34-23/h2,4,12,14,16H,3,5-11,13H2,1H3,(H,26,28,29)/t16-,35?/m0/s1
InChIKeySWSYHEKCXPXOTP-AXFFKAMTSA-N
XLogP2.84
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S)-5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one with MolForge

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Related Compounds

1-(1,3-benzoxazol-2-yl)-N-(thien-2-ylmethyl)piperidine-4-carboxamide
CID 3245257
1-[4-(1,3-Benzoxazol-2-yl)piperidin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 17403432
2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 45167230
N-((1-(benzo[d]oxazol-2-yl)piperidin-4-yl)methyl)-2-((4-fluorophenyl)thio)acetamide
CID 76145854
8-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine
CID 25120372
2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 25263835
(5S)-5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)-4-methylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
CID 58117720
N-(2-fluoro-4-methylsulfonylphenyl)-8-[1-(5-methyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine
CID 58293591
5-[[2-[4-(5-Fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
CID 66669785
5-[[2-[4-(5-Fluoro-1,3-benzoxazol-2-yl)-4-methylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
CID 66669845
(4aR)-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-4a-iodo-5-oxo-7,7a-dihydro-6H-thieno[3,2-d]pyrimidin-4-amine
CID 70227188
(5S)-5-[[(5S)-2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
CID 70265001

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
The IUPAC name of (5S)-5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (CID 58117875) is (5S)-5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.
What is the SMILES notation for (5S)-5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
The canonical SMILES for (5S)-5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is CN1C[C@@H](Nc2nc(N3CCC(c4nc5cc(F)ccc5o4)CC3)nc3c2S(=O)CC3)CCC1=O.
What is the InChIKey of (5S)-5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
The InChIKey is SWSYHEKCXPXOTP-AXFFKAMTSA-N. The full InChI is InChI=1S/C24H27FN6O3S/c1-30-13-16(3-5-20(30)32)26-22-21-17(8-11-35(21)33)28-24(29-22)31-9-6-14(7-10-31)23-27-18-12-15(25)2-4-19(18)34-23/h2,4,12,14,16H,3,5-11,13H2,1H3,(H,26,28,29)/t16-,35?/m0/s1.
What are the key properties of (5S)-5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
(5S)-5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one has a molecular weight of 498.58 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is sourced from PubChem (CID 58117875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).