5-[(3S)-1-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one

C18H23N5O2S — CID 100758075

IUPAC5-[(3S)-1-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1nc(N2CCC[C@H](c3n[nH]c(=O)o3)C2)c2c(CC(C)C)csc2n1
InChIInChI=1S/C18H23N5O2S/c1-10(2)7-13-9-26-17-14(13)15(19-11(3)20-17)23-6-4-5-12(8-23)16-21-22-18(24)25-16/h9-10,12H,4-8H2,1-3H3,(H,22,24)/t12-/m0/s1
InChIKeyXHVNFCYBEYCFEQ-LBPRGKRZSA-N
MW373.48 g/mol
LogP3.26
Rot. Bonds4

About 5-[(3S)-1-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one

5-[(3S)-1-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 100758075) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 5-[(3S)-1-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[(3S)-1-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID100758075
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name5-[(3S)-1-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1nc(N2CCC[C@H](c3n[nH]c(=O)o3)C2)c2c(CC(C)C)csc2n1
InChIInChI=1S/C18H23N5O2S/c1-10(2)7-13-9-26-17-14(13)15(19-11(3)20-17)23-6-4-5-12(8-23)16-21-22-18(24)25-16/h9-10,12H,4-8H2,1-3H3,(H,22,24)/t12-/m0/s1
InChIKeyXHVNFCYBEYCFEQ-LBPRGKRZSA-N
XLogP3.26
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[(3S)-1-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one (CID 100758075) is 5-[(3S)-1-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[(3S)-1-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[(3S)-1-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one is Cc1nc(N2CCC[C@H](c3n[nH]c(=O)o3)C2)c2c(CC(C)C)csc2n1.
What is the InChIKey of 5-[(3S)-1-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is XHVNFCYBEYCFEQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-10(2)7-13-9-26-17-14(13)15(19-11(3)20-17)23-6-4-5-12(8-23)16-21-22-18(24)25-16/h9-10,12H,4-8H2,1-3H3,(H,22,24)/t12-/m0/s1.
What are the key properties of 5-[(3S)-1-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one?
5-[(3S)-1-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 373.48 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-1-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 100758075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).