2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone

C21H25N5OS2 — CID 38992571

IUPAC2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
SMILESCCNc1nc(SCC(=O)N2CCN(Cc3cccs3)CC2)nc2ccccc12
InChIInChI=1S/C21H25N5OS2/c1-2-22-20-17-7-3-4-8-18(17)23-21(24-20)29-15-19(27)26-11-9-25(10-12-26)14-16-6-5-13-28-16/h3-8,13H,2,9-12,14-15H2,1H3,(H,22,23,24)
InChIKeyDMAOSULAVLOGFV-UHFFFAOYSA-N
MW427.60 g/mol
LogP3.56
Rot. Bonds7

About 2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone

2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 38992571) has the molecular formula C21H25N5OS2 and a molecular weight of 427.60 g/mol. Its IUPAC name is 2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
PubChem CID38992571
Molecular FormulaC21H25N5OS2
Molecular Weight427.60 g/mol
Exact Mass427.15
IUPAC Name2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
SMILESCCNc1nc(SCC(=O)N2CCN(Cc3cccs3)CC2)nc2ccccc12
InChIInChI=1S/C21H25N5OS2/c1-2-22-20-17-7-3-4-8-18(17)23-21(24-20)29-15-19(27)26-11-9-25(10-12-26)14-16-6-5-13-28-16/h3-8,13H,2,9-12,14-15H2,1H3,(H,22,23,24)
InChIKeyDMAOSULAVLOGFV-UHFFFAOYSA-N
XLogP3.56
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 46639860
2-(3-methylquinoxalin-2-yl)sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 35503083
methyl 2-[4-oxo-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylquinazolin-3-yl]acetate
CID 38077648
(2R)-2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 92839691
N-(3-cyanothiophen-2-yl)-2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetamide
CID 40766768
4,6-dimethyl-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylpyridine-3-carbonitrile
CID 9118187
2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 8864417
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 38079657
2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 17407158
2-(butan-2-ylamino)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 60671567
2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 38117858
2-sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 146037585

Frequently Asked Questions

What is the IUPAC name of 2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone (CID 38992571) is 2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone is CCNc1nc(SCC(=O)N2CCN(Cc3cccs3)CC2)nc2ccccc12.
What is the InChIKey of 2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is DMAOSULAVLOGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS2/c1-2-22-20-17-7-3-4-8-18(17)23-21(24-20)29-15-19(27)26-11-9-25(10-12-26)14-16-6-5-13-28-16/h3-8,13H,2,9-12,14-15H2,1H3,(H,22,23,24).
What are the key properties of 2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone?
2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 427.60 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 38992571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).