[(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

C23H19ClN6O2S — CID 92992969

IUPAC[(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
SMILESC[C@@H]1CN(c2nc3cc(Cl)ccc3c3nnc(-c4cccs4)n23)CCN1C(=O)c1ccco1
InChIInChI=1S/C23H19ClN6O2S/c1-14-13-28(8-9-29(14)22(31)18-4-2-10-32-18)23-25-17-12-15(24)6-7-16(17)20-26-27-21(30(20)23)19-5-3-11-33-19/h2-7,10-12,14H,8-9,13H2,1H3/t14-/m1/s1
InChIKeyKHPSTHTXKAAMPH-CQSZACIVSA-N
MW478.97 g/mol
LogP4.60
Rot. Bonds3

About [(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

[(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 (PubChem CID 92992969) has the molecular formula C23H19ClN6O2S and a molecular weight of 478.97 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID92992969
Molecular FormulaC23H19ClN6O2S
Molecular Weight478.97 g/mol
Exact Mass478.10
IUPAC Name[(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
SMILESC[C@@H]1CN(c2nc3cc(Cl)ccc3c3nnc(-c4cccs4)n23)CCN1C(=O)c1ccco1
InChIInChI=1S/C23H19ClN6O2S/c1-14-13-28(8-9-29(14)22(31)18-4-2-10-32-18)23-25-17-12-15(24)6-7-16(17)20-26-27-21(30(20)23)19-5-3-11-33-19/h2-7,10-12,14H,8-9,13H2,1H3/t14-/m1/s1
InChIKeyKHPSTHTXKAAMPH-CQSZACIVSA-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 [(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 with MolForge

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Related Compounds

[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
[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(furan-2-yl)methanone
CID 42864763
[(2S)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-phenylmethanone
CID 98432461
[(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
CID 92994085
5-(4-benzylpiperidin-1-yl)-8-chloro-3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazoline
CID 42864375
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
[(2S)-4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-cyclopentylmethanone
CID 92992914
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
(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
8-chloro-3-(furan-2-yl)-5-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-c]quinazoline
CID 46063247
[(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 92994088

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H]1CN(c2nc3cc(Cl)ccc3c3nnc(-c4cccs4)n23)CCN1C(=O)c1ccco1.
What is the InChIKey of [(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?
The InChIKey is KHPSTHTXKAAMPH-CQSZACIVSA-N. The full InChI is InChI=1S/C23H19ClN6O2S/c1-14-13-28(8-9-29(14)22(31)18-4-2-10-32-18)23-25-17-12-15(24)6-7-16(17)20-26-27-21(30(20)23)19-5-3-11-33-19/h2-7,10-12,14H,8-9,13H2,1H3/t14-/m1/s1.
What are the key properties of [(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?
[(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 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 [(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 is sourced from PubChem (CID 92992969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).