2-[5-(4-benzylpiperazin-1-yl)pentyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one

C23H30N4OS — CID 118728511

IUPAC2-[5-(4-benzylpiperazin-1-yl)pentyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)[nH]c(CCCCCN3CCN(Cc4ccccc4)CC3)nc2s1
InChIInChI=1S/C23H30N4OS/c1-18-16-20-22(28)24-21(25-23(20)29-18)10-6-3-7-11-26-12-14-27(15-13-26)17-19-8-4-2-5-9-19/h2,4-5,8-9,16H,3,6-7,10-15,17H2,1H3,(H,24,25,28)
InChIKeyRSFCFVOFSOMVAL-UHFFFAOYSA-N
MW410.59 g/mol
LogP3.82
Rot. Bonds8

About 2-[5-(4-benzylpiperazin-1-yl)pentyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[5-(4-benzylpiperazin-1-yl)pentyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 118728511) has the molecular formula C23H30N4OS and a molecular weight of 410.59 g/mol. Its IUPAC name is 2-[5-(4-benzylpiperazin-1-yl)pentyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[5-(4-benzylpiperazin-1-yl)pentyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID118728511
Molecular FormulaC23H30N4OS
Molecular Weight410.59 g/mol
Exact Mass410.21
IUPAC Name2-[5-(4-benzylpiperazin-1-yl)pentyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)[nH]c(CCCCCN3CCN(Cc4ccccc4)CC3)nc2s1
InChIInChI=1S/C23H30N4OS/c1-18-16-20-22(28)24-21(25-23(20)29-18)10-6-3-7-11-26-12-14-27(15-13-26)17-19-8-4-2-5-9-19/h2,4-5,8-9,16H,3,6-7,10-15,17H2,1H3,(H,24,25,28)
InChIKeyRSFCFVOFSOMVAL-UHFFFAOYSA-N
XLogP3.82
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethyl-2-[5-(4-phenylpiperazin-1-yl)pentyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 118728510
4-(4-benzylpiperazin-1-yl)-6-methyl-2-phenylthieno[2,3-d]pyrimidine
CID 91965217
2-(2-cyclopropylethyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 75523584
1-benzyl-4-heptylpiperazine
CID 22088087
2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 20930388
(7S)-2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 92745998
2-[4-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]butyl]isoindole-1,3-dione
CID 30145042
3-[(4-benzylpiperazin-1-yl)methyl]-6,7-dimethyl-1H-quinoxalin-2-one
CID 46390383
2-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 136868764
2-(4-benzylpiperazin-1-yl)-5-hexyl-4-methyl-1H-pyrimidin-6-one
CID 135762180
2-[(4-propylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
CID 135802761
10-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 16618271

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-benzylpiperazin-1-yl)pentyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[5-(4-benzylpiperazin-1-yl)pentyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 118728511) is 2-[5-(4-benzylpiperazin-1-yl)pentyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[5-(4-benzylpiperazin-1-yl)pentyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[5-(4-benzylpiperazin-1-yl)pentyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1cc2c(=O)[nH]c(CCCCCN3CCN(Cc4ccccc4)CC3)nc2s1.
What is the InChIKey of 2-[5-(4-benzylpiperazin-1-yl)pentyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is RSFCFVOFSOMVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4OS/c1-18-16-20-22(28)24-21(25-23(20)29-18)10-6-3-7-11-26-12-14-27(15-13-26)17-19-8-4-2-5-9-19/h2,4-5,8-9,16H,3,6-7,10-15,17H2,1H3,(H,24,25,28).
What are the key properties of 2-[5-(4-benzylpiperazin-1-yl)pentyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[5-(4-benzylpiperazin-1-yl)pentyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 410.59 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-benzylpiperazin-1-yl)pentyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 118728511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).