2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]-1-(3-propan-2-ylthieno[3,2-b]pyridin-5-yl)ethanone

C24H29N3OS — CID 159402464

IUPAC2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]-1-(3-propan-2-ylthieno[3,2-b]pyridin-5-yl)ethanone
SMILESCC(C)c1csc2ccc(C(=O)Cc3cnccc3N3C[C@H](C)C[C@H](C)C3)nc12
InChIInChI=1S/C24H29N3OS/c1-15(2)19-14-29-23-6-5-20(26-24(19)23)22(28)10-18-11-25-8-7-21(18)27-12-16(3)9-17(4)13-27/h5-8,11,14-17H,9-10,12-13H2,1-4H3/t16-,17+
InChIKeyLNNCFRPQNREHGJ-CALCHBBNSA-N
MW407.58 g/mol
LogP5.72
Rot. Bonds5

About 2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]-1-(3-propan-2-ylthieno[3,2-b]pyridin-5-yl)ethanone

2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]-1-(3-propan-2-ylthieno[3,2-b]pyridin-5-yl)ethanone (PubChem CID 159402464) has the molecular formula C24H29N3OS and a molecular weight of 407.58 g/mol. Its IUPAC name is 2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]-1-(3-propan-2-ylthieno[3,2-b]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]-1-(3-propan-2-ylthieno[3,2-b]pyridin-5-yl)ethanone
PubChem CID159402464
Molecular FormulaC24H29N3OS
Molecular Weight407.58 g/mol
Exact Mass407.20
IUPAC Name2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]-1-(3-propan-2-ylthieno[3,2-b]pyridin-5-yl)ethanone
SMILESCC(C)c1csc2ccc(C(=O)Cc3cnccc3N3C[C@H](C)C[C@H](C)C3)nc12
InChIInChI=1S/C24H29N3OS/c1-15(2)19-14-29-23-6-5-20(26-24(19)23)22(28)10-18-11-25-8-7-21(18)27-12-16(3)9-17(4)13-27/h5-8,11,14-17H,9-10,12-13H2,1-4H3/t16-,17+
InChIKeyLNNCFRPQNREHGJ-CALCHBBNSA-N
XLogP5.72
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.58
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]-1-(3-propan-2-ylthieno[3,2-b]pyridin-5-yl)ethanone?
The IUPAC name of 2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]-1-(3-propan-2-ylthieno[3,2-b]pyridin-5-yl)ethanone (CID 159402464) is 2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]-1-(3-propan-2-ylthieno[3,2-b]pyridin-5-yl)ethanone.
What is the SMILES notation for 2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]-1-(3-propan-2-ylthieno[3,2-b]pyridin-5-yl)ethanone?
The canonical SMILES for 2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]-1-(3-propan-2-ylthieno[3,2-b]pyridin-5-yl)ethanone is CC(C)c1csc2ccc(C(=O)Cc3cnccc3N3C[C@H](C)C[C@H](C)C3)nc12.
What is the InChIKey of 2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]-1-(3-propan-2-ylthieno[3,2-b]pyridin-5-yl)ethanone?
The InChIKey is LNNCFRPQNREHGJ-CALCHBBNSA-N. The full InChI is InChI=1S/C24H29N3OS/c1-15(2)19-14-29-23-6-5-20(26-24(19)23)22(28)10-18-11-25-8-7-21(18)27-12-16(3)9-17(4)13-27/h5-8,11,14-17H,9-10,12-13H2,1-4H3/t16-,17+.
What are the key properties of 2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]-1-(3-propan-2-ylthieno[3,2-b]pyridin-5-yl)ethanone?
2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]-1-(3-propan-2-ylthieno[3,2-b]pyridin-5-yl)ethanone has a molecular weight of 407.58 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]-1-(3-propan-2-ylthieno[3,2-b]pyridin-5-yl)ethanone is sourced from PubChem (CID 159402464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).