7-[3-(4-methylsulfanylpiperazin-1-yl)propoxy]-4-piperidin-4-ylquinazoline

C21H31N5OS — CID 143371236

IUPAC7-[3-(4-methylsulfanylpiperazin-1-yl)propoxy]-4-piperidin-4-ylquinazoline
SMILESCSN1CCN(CCCOc2ccc3c(C4CCNCC4)ncnc3c2)CC1
InChIInChI=1S/C21H31N5OS/c1-28-26-12-10-25(11-13-26)9-2-14-27-18-3-4-19-20(15-18)23-16-24-21(19)17-5-7-22-8-6-17/h3-4,15-17,22H,2,5-14H2,1H3
InChIKeyJPWLHXITMQUHMU-UHFFFAOYSA-N
MW401.58 g/mol
LogP2.76
Rot. Bonds7

About 7-[3-(4-methylsulfanylpiperazin-1-yl)propoxy]-4-piperidin-4-ylquinazoline

7-[3-(4-methylsulfanylpiperazin-1-yl)propoxy]-4-piperidin-4-ylquinazoline (PubChem CID 143371236) has the molecular formula C21H31N5OS and a molecular weight of 401.58 g/mol. Its IUPAC name is 7-[3-(4-methylsulfanylpiperazin-1-yl)propoxy]-4-piperidin-4-ylquinazoline.

Molecular Properties

Compound Name7-[3-(4-methylsulfanylpiperazin-1-yl)propoxy]-4-piperidin-4-ylquinazoline
PubChem CID143371236
Molecular FormulaC21H31N5OS
Molecular Weight401.58 g/mol
Exact Mass401.22
IUPAC Name7-[3-(4-methylsulfanylpiperazin-1-yl)propoxy]-4-piperidin-4-ylquinazoline
SMILESCSN1CCN(CCCOc2ccc3c(C4CCNCC4)ncnc3c2)CC1
InChIInChI=1S/C21H31N5OS/c1-28-26-12-10-25(11-13-26)9-2-14-27-18-3-4-19-20(15-18)23-16-24-21(19)17-5-7-22-8-6-17/h3-4,15-17,22H,2,5-14H2,1H3
InChIKeyJPWLHXITMQUHMU-UHFFFAOYSA-N
XLogP2.76
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-methylsulfanylpiperazin-1-yl)propoxy]-4-piperidin-4-ylquinazoline?
The IUPAC name of 7-[3-(4-methylsulfanylpiperazin-1-yl)propoxy]-4-piperidin-4-ylquinazoline (CID 143371236) is 7-[3-(4-methylsulfanylpiperazin-1-yl)propoxy]-4-piperidin-4-ylquinazoline.
What is the SMILES notation for 7-[3-(4-methylsulfanylpiperazin-1-yl)propoxy]-4-piperidin-4-ylquinazoline?
The canonical SMILES for 7-[3-(4-methylsulfanylpiperazin-1-yl)propoxy]-4-piperidin-4-ylquinazoline is CSN1CCN(CCCOc2ccc3c(C4CCNCC4)ncnc3c2)CC1.
What is the InChIKey of 7-[3-(4-methylsulfanylpiperazin-1-yl)propoxy]-4-piperidin-4-ylquinazoline?
The InChIKey is JPWLHXITMQUHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS/c1-28-26-12-10-25(11-13-26)9-2-14-27-18-3-4-19-20(15-18)23-16-24-21(19)17-5-7-22-8-6-17/h3-4,15-17,22H,2,5-14H2,1H3.
What are the key properties of 7-[3-(4-methylsulfanylpiperazin-1-yl)propoxy]-4-piperidin-4-ylquinazoline?
7-[3-(4-methylsulfanylpiperazin-1-yl)propoxy]-4-piperidin-4-ylquinazoline has a molecular weight of 401.58 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-methylsulfanylpiperazin-1-yl)propoxy]-4-piperidin-4-ylquinazoline is sourced from PubChem (CID 143371236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).