N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

C23H29N5O2S — CID 55634142

IUPACN-[3-(4-benzylpiperazin-1-yl)propyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESO=C(CCn1cnc2sccc2c1=O)NCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H29N5O2S/c29-21(7-11-28-18-25-22-20(23(28)30)8-16-31-22)24-9-4-10-26-12-14-27(15-13-26)17-19-5-2-1-3-6-19/h1-3,5-6,8,16,18H,4,7,9-15,17H2,(H,24,29)
InChIKeyPERYFUVMJCLZFO-UHFFFAOYSA-N
MW439.59 g/mol
LogP2.17
Rot. Bonds9

About N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 55634142) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)propyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID55634142
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)propyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESO=C(CCn1cnc2sccc2c1=O)NCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H29N5O2S/c29-21(7-11-28-18-25-22-20(23(28)30)8-16-31-22)24-9-4-10-26-12-14-27(15-13-26)17-19-5-2-1-3-6-19/h1-3,5-6,8,16,18H,4,7,9-15,17H2,(H,24,29)
InChIKeyPERYFUVMJCLZFO-UHFFFAOYSA-N
XLogP2.17
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 55634026
6-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid
CID 119220091
N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 25495928
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119448926
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide
CID 47137735
N-[4-(4-methylpiperazin-1-yl)butyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 55656687
N-[(3-chlorophenyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 26014591
N-[2-(3-fluorophenyl)ethyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 25487216
2-[2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]ethylsulfanyl]acetic acid
CID 119242258
N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 46474109
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
CID 51314616
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)propanamide
CID 51309703

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 55634142) is N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is O=C(CCn1cnc2sccc2c1=O)NCCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is PERYFUVMJCLZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c29-21(7-11-28-18-25-22-20(23(28)30)8-16-31-22)24-9-4-10-26-12-14-27(15-13-26)17-19-5-2-1-3-6-19/h1-3,5-6,8,16,18H,4,7,9-15,17H2,(H,24,29).
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 439.59 g/mol, XLogP of 2.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 55634142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).