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

C24H29FN6O3S — CID 123692981

IUPAC(5S)-5-[[2-[4-(5-fluoro-2,3-dihydro-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/C24H29FN6O3S/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/h2,4,12,14,16,23,27H,3,5-11,13H2,1H3,(H,26,28,29)/t16-,23?,35?/m0/s1
InChIKeyUBZUGBHUGOGYRS-RKYPINQASA-N
MW500.60 g/mol
LogP2.36
Rot. Bonds4

About (5S)-5-[[2-[4-(5-fluoro-2,3-dihydro-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-2,3-dihydro-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 123692981) has the molecular formula C24H29FN6O3S and a molecular weight of 500.60 g/mol. Its IUPAC name is (5S)-5-[[2-[4-(5-fluoro-2,3-dihydro-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-2,3-dihydro-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 CID123692981
Molecular FormulaC24H29FN6O3S
Molecular Weight500.60 g/mol
Exact Mass500.20
IUPAC Name(5S)-5-[[2-[4-(5-fluoro-2,3-dihydro-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/C24H29FN6O3S/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/h2,4,12,14,16,23,27H,3,5-11,13H2,1H3,(H,26,28,29)/t16-,23?,35?/m0/s1
InChIKeyUBZUGBHUGOGYRS-RKYPINQASA-N
XLogP2.36
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5S)-5-[[2-[4-(5-fluoro-2,3-dihydro-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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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[2-[4-(5-fluoro-2,3-dihydro-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-2,3-dihydro-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 123692981) is (5S)-5-[[2-[4-(5-fluoro-2,3-dihydro-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-2,3-dihydro-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-2,3-dihydro-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-2,3-dihydro-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 UBZUGBHUGOGYRS-RKYPINQASA-N. The full InChI is InChI=1S/C24H29FN6O3S/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/h2,4,12,14,16,23,27H,3,5-11,13H2,1H3,(H,26,28,29)/t16-,23?,35?/m0/s1.
What are the key properties of (5S)-5-[[2-[4-(5-fluoro-2,3-dihydro-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-2,3-dihydro-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 500.60 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[2-[4-(5-fluoro-2,3-dihydro-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 123692981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).