[4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone

C23H19ClN6O2S — CID 46164390

IUPAC[4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
SMILESCC1CN(c2nc3cc(Cl)ccc3c3nnc(-c4ccco4)n23)CCN1C(=O)c1cccs1
InChIInChI=1S/C23H19ClN6O2S/c1-14-13-28(8-9-29(14)22(31)19-5-3-11-33-19)23-25-17-12-15(24)6-7-16(17)20-26-27-21(30(20)23)18-4-2-10-32-18/h2-7,10-12,14H,8-9,13H2,1H3
InChIKeyMXJCQGFOFATSPR-UHFFFAOYSA-N
MW478.97 g/mol
LogP4.60
Rot. Bonds3

About [4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone

[4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 46164390) has the molecular formula C23H19ClN6O2S and a molecular weight of 478.97 g/mol. Its IUPAC name is [4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID46164390
Molecular FormulaC23H19ClN6O2S
Molecular Weight478.97 g/mol
Exact Mass478.10
IUPAC Name[4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
SMILESCC1CN(c2nc3cc(Cl)ccc3c3nnc(-c4ccco4)n23)CCN1C(=O)c1cccs1
InChIInChI=1S/C23H19ClN6O2S/c1-14-13-28(8-9-29(14)22(31)19-5-3-11-33-19)23-25-17-12-15(24)6-7-16(17)20-26-27-21(30(20)23)18-4-2-10-32-18/h2-7,10-12,14H,8-9,13H2,1H3
InChIKeyMXJCQGFOFATSPR-UHFFFAOYSA-N
XLogP4.60
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.97
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

[(2R)-4-(8-chloro-3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(furan-2-yl)methanone
CID 92992969
[(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
CID 92994085
8-chloro-3-(furan-2-yl)-5-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-c]quinazoline
CID 46063247
(2,6-difluorophenyl)-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone
CID 46164497
[(2S)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-phenylmethanone
CID 98432461
[4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 46063716
[(2R)-4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone
CID 92993760
4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 46064617
[4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(4-methylphenyl)methanone
CID 46164395
1-[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone
CID 46063838
1-[(2R)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone
CID 98429683
1-[(2R)-4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 92993020

Frequently Asked Questions

What is the IUPAC name of [4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone (CID 46164390) is [4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone is CC1CN(c2nc3cc(Cl)ccc3c3nnc(-c4ccco4)n23)CCN1C(=O)c1cccs1.
What is the InChIKey of [4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is MXJCQGFOFATSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O2S/c1-14-13-28(8-9-29(14)22(31)19-5-3-11-33-19)23-25-17-12-15(24)6-7-16(17)20-26-27-21(30(20)23)18-4-2-10-32-18/h2-7,10-12,14H,8-9,13H2,1H3.
What are the key properties of [4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone?
[4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 478.97 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 46164390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).