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

C24H28N6O2S — CID 143791859

IUPAC(5S)-5-[[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
SMILESCN1C[C@@H](Nc2nc(N3CCC(c4noc5ccccc45)CC3)nc3c2SCC3)CCC1=O
InChIInChI=1S/C24H28N6O2S/c1-29-14-16(6-7-20(29)31)25-23-22-18(10-13-33-22)26-24(27-23)30-11-8-15(9-12-30)21-17-4-2-3-5-19(17)32-28-21/h2-5,15-16H,6-14H2,1H3,(H,25,26,27)/t16-/m0/s1
InChIKeyCUIPYROTWUQKAV-INIZCTEOSA-N
MW464.60 g/mol
LogP3.68
Rot. Bonds4

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

(5S)-5-[[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (PubChem CID 143791859) has the molecular formula C24H28N6O2S and a molecular weight of 464.60 g/mol. Its IUPAC name is (5S)-5-[[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
PubChem CID143791859
Molecular FormulaC24H28N6O2S
Molecular Weight464.60 g/mol
Exact Mass464.20
IUPAC Name(5S)-5-[[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
SMILESCN1C[C@@H](Nc2nc(N3CCC(c4noc5ccccc45)CC3)nc3c2SCC3)CCC1=O
InChIInChI=1S/C24H28N6O2S/c1-29-14-16(6-7-20(29)31)25-23-22-18(10-13-33-22)26-24(27-23)30-11-8-15(9-12-30)21-17-4-2-3-5-19(17)32-28-21/h2-5,15-16H,6-14H2,1H3,(H,25,26,27)/t16-/m0/s1
InChIKeyCUIPYROTWUQKAV-INIZCTEOSA-N
XLogP3.68
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-1,2-Benzisoxazol-3-yl-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 68780060
2-((5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)thio)-1-(4-(5-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)ethanone
CID 1179317
4-({2-[4-(5-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-2-oxoethyl}thio)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
CID 1285689
US10745401, Example 88
CID 146343518
US10745401, Example 114
CID 146343524
US10745401, Example 57
CID 146343634
US10745401, Example 139
CID 146641089
2-(benzo[d]isoxazol-3-yl)-N-(2-((4-methyl-6-(piperidin-1-yl)pyrimidin-2-yl)amino)ethyl)acetamide
CID 45502797
[4-[6-Propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 46076378
2-Phenylsulfanyl-1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 46076390
1-[4-[6-(2-Methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 46076405
2-(Benzo[d]isoxazol-3-yl)-1-(4-(6-(ethylamino)-2-methylpyrimidin-4-yl)piperazin-1-yl)ethanone
CID 56699028

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
The IUPAC name of (5S)-5-[[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (CID 143791859) is (5S)-5-[[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.
What is the SMILES notation for (5S)-5-[[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
The canonical SMILES for (5S)-5-[[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is CN1C[C@@H](Nc2nc(N3CCC(c4noc5ccccc45)CC3)nc3c2SCC3)CCC1=O.
What is the InChIKey of (5S)-5-[[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
The InChIKey is CUIPYROTWUQKAV-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28N6O2S/c1-29-14-16(6-7-20(29)31)25-23-22-18(10-13-33-22)26-24(27-23)30-11-8-15(9-12-30)21-17-4-2-3-5-19(17)32-28-21/h2-5,15-16H,6-14H2,1H3,(H,25,26,27)/t16-/m0/s1.
What are the key properties of (5S)-5-[[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
(5S)-5-[[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one has a molecular weight of 464.60 g/mol, XLogP of 3.68, 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-(1,2-benzoxazol-3-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is sourced from PubChem (CID 143791859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).