2-[(1S)-1-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C27H35N5O2S — CID 30728756

IUPAC2-[(1S)-1-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN([C@@H](C)c3nc4scc(-c5ccccc5)c4c(=O)[nH]3)CC2)C1
InChIInChI=1S/C27H35N5O2S/c1-18-13-19(2)15-32(14-18)23(33)16-30-9-11-31(12-10-30)20(3)25-28-26(34)24-22(17-35-27(24)29-25)21-7-5-4-6-8-21/h4-8,17-20H,9-16H2,1-3H3,(H,28,29,34)/t18-,19-,20+/m1/s1
InChIKeyHOMYAHGTCQRRCA-AQNXPRMDSA-N
MW493.68 g/mol
LogP3.83
Rot. Bonds5

About 2-[(1S)-1-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(1S)-1-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 30728756) has the molecular formula C27H35N5O2S and a molecular weight of 493.68 g/mol. Its IUPAC name is 2-[(1S)-1-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID30728756
Molecular FormulaC27H35N5O2S
Molecular Weight493.68 g/mol
Exact Mass493.25
IUPAC Name2-[(1S)-1-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN([C@@H](C)c3nc4scc(-c5ccccc5)c4c(=O)[nH]3)CC2)C1
InChIInChI=1S/C27H35N5O2S/c1-18-13-19(2)15-32(14-18)23(33)16-30-9-11-31(12-10-30)20(3)25-28-26(34)24-22(17-35-27(24)29-25)21-7-5-4-6-8-21/h4-8,17-20H,9-16H2,1-3H3,(H,28,29,34)/t18-,19-,20+/m1/s1
InChIKeyHOMYAHGTCQRRCA-AQNXPRMDSA-N
XLogP3.83
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.68
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1S)-1-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1S)-1-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 30728756) is 2-[(1S)-1-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1S)-1-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1S)-1-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN([C@@H](C)c3nc4scc(-c5ccccc5)c4c(=O)[nH]3)CC2)C1.
What is the InChIKey of 2-[(1S)-1-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is HOMYAHGTCQRRCA-AQNXPRMDSA-N. The full InChI is InChI=1S/C27H35N5O2S/c1-18-13-19(2)15-32(14-18)23(33)16-30-9-11-31(12-10-30)20(3)25-28-26(34)24-22(17-35-27(24)29-25)21-7-5-4-6-8-21/h4-8,17-20H,9-16H2,1-3H3,(H,28,29,34)/t18-,19-,20+/m1/s1.
What are the key properties of 2-[(1S)-1-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(1S)-1-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 493.68 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 30728756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).