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

C25H30N6O3S — CID 58117671

IUPAC(5S)-1-methyl-5-[[2-[4-(6-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one
SMILESCc1ccc2nc(C3CCN(c4nc5c(c(N[C@H]6CCC(=O)N(C)C6)n4)S(=O)CC5)CC3)oc2c1
InChIInChI=1S/C25H30N6O3S/c1-15-3-5-18-20(13-15)34-24(27-18)16-7-10-31(11-8-16)25-28-19-9-12-35(33)22(19)23(29-25)26-17-4-6-21(32)30(2)14-17/h3,5,13,16-17H,4,6-12,14H2,1-2H3,(H,26,28,29)/t17-,35?/m0/s1
InChIKeyWZOCFUJRRGGIRU-VCXWBMQSSA-N
MW494.62 g/mol
LogP3.01
Rot. Bonds4

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

(5S)-1-methyl-5-[[2-[4-(6-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one (PubChem CID 58117671) has the molecular formula C25H30N6O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is (5S)-1-methyl-5-[[2-[4-(6-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one.

Molecular Properties

Compound Name(5S)-1-methyl-5-[[2-[4-(6-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one
PubChem CID58117671
Molecular FormulaC25H30N6O3S
Molecular Weight494.62 g/mol
Exact Mass494.21
IUPAC Name(5S)-1-methyl-5-[[2-[4-(6-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one
SMILESCc1ccc2nc(C3CCN(c4nc5c(c(N[C@H]6CCC(=O)N(C)C6)n4)S(=O)CC5)CC3)oc2c1
InChIInChI=1S/C25H30N6O3S/c1-15-3-5-18-20(13-15)34-24(27-18)16-7-10-31(11-8-16)25-28-19-9-12-35(33)22(19)23(29-25)26-17-4-6-21(32)30(2)14-17/h3,5,13,16-17H,4,6-12,14H2,1-2H3,(H,26,28,29)/t17-,35?/m0/s1
InChIKeyWZOCFUJRRGGIRU-VCXWBMQSSA-N
XLogP3.01
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-methyl-5-[[2-[4-(6-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one?
The IUPAC name of (5S)-1-methyl-5-[[2-[4-(6-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one (CID 58117671) is (5S)-1-methyl-5-[[2-[4-(6-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one.
What is the SMILES notation for (5S)-1-methyl-5-[[2-[4-(6-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one?
The canonical SMILES for (5S)-1-methyl-5-[[2-[4-(6-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one is Cc1ccc2nc(C3CCN(c4nc5c(c(N[C@H]6CCC(=O)N(C)C6)n4)S(=O)CC5)CC3)oc2c1.
What is the InChIKey of (5S)-1-methyl-5-[[2-[4-(6-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one?
The InChIKey is WZOCFUJRRGGIRU-VCXWBMQSSA-N. The full InChI is InChI=1S/C25H30N6O3S/c1-15-3-5-18-20(13-15)34-24(27-18)16-7-10-31(11-8-16)25-28-19-9-12-35(33)22(19)23(29-25)26-17-4-6-21(32)30(2)14-17/h3,5,13,16-17H,4,6-12,14H2,1-2H3,(H,26,28,29)/t17-,35?/m0/s1.
What are the key properties of (5S)-1-methyl-5-[[2-[4-(6-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one?
(5S)-1-methyl-5-[[2-[4-(6-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one has a molecular weight of 494.62 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-methyl-5-[[2-[4-(6-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one is sourced from PubChem (CID 58117671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).