3-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one

C16H22N4O2S — CID 56811674

IUPAC3-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)N1CCN(C(=O)CCn2cnc3sccc3c2=O)CC1
InChIInChI=1S/C16H22N4O2S/c1-12(2)18-6-8-19(9-7-18)14(21)3-5-20-11-17-15-13(16(20)22)4-10-23-15/h4,10-12H,3,5-9H2,1-2H3
InChIKeyXNUYBWCOBBDYHU-UHFFFAOYSA-N
MW334.45 g/mol
LogP1.40
Rot. Bonds4

About 3-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one

3-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 56811674) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 3-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID56811674
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name3-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)N1CCN(C(=O)CCn2cnc3sccc3c2=O)CC1
InChIInChI=1S/C16H22N4O2S/c1-12(2)18-6-8-19(9-7-18)14(21)3-5-20-11-17-15-13(16(20)22)4-10-23-15/h4,10-12H,3,5-9H2,1-2H3
InChIKeyXNUYBWCOBBDYHU-UHFFFAOYSA-N
XLogP1.40
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-oxo-3-piperazin-1-ylpropyl)thieno[2,3-d]pyrimidin-4-one
CID 62047764
3-[3-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 36514515
methyl 1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperidine-4-carboxylate
CID 51328494
3-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 55486391
3-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 119546689
3-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
CID 39581221
3-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 38601896
3-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 87030109
(3S,4S)-4-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120952626
5-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperidine-3-carboxylic acid
CID 122119008
N-(3-chloro-4-methylphenyl)-4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxamide
CID 55969461
1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperidine-3-carboxamide
CID 51075685

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one (CID 56811674) is 3-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one is CC(C)N1CCN(C(=O)CCn2cnc3sccc3c2=O)CC1.
What is the InChIKey of 3-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is XNUYBWCOBBDYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-12(2)18-6-8-19(9-7-18)14(21)3-5-20-11-17-15-13(16(20)22)4-10-23-15/h4,10-12H,3,5-9H2,1-2H3.
What are the key properties of 3-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one?
3-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 334.45 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 56811674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).