N-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide

C24H23N5O3S — CID 163215784

IUPACN-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide
SMILESCc1cc(N2CCN(C)CC2)ccc1CNC(=O)c1nc2c(s1)C(=O)c1ccncc1C2=O
InChIInChI=1S/C24H23N5O3S/c1-14-11-16(29-9-7-28(2)8-10-29)4-3-15(14)12-26-23(32)24-27-19-20(30)18-13-25-6-5-17(18)21(31)22(19)33-24/h3-6,11,13H,7-10,12H2,1-2H3,(H,26,32)
InChIKeyXJLQIJVGMFMBFY-UHFFFAOYSA-N
MW461.55 g/mol
LogP2.30
Rot. Bonds4

About N-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide

N-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide (PubChem CID 163215784) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is N-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide
PubChem CID163215784
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC NameN-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide
SMILESCc1cc(N2CCN(C)CC2)ccc1CNC(=O)c1nc2c(s1)C(=O)c1ccncc1C2=O
InChIInChI=1S/C24H23N5O3S/c1-14-11-16(29-9-7-28(2)8-10-29)4-3-15(14)12-26-23(32)24-27-19-20(30)18-13-25-6-5-17(18)21(31)22(19)33-24/h3-6,11,13H,7-10,12H2,1-2H3,(H,26,32)
InChIKeyXJLQIJVGMFMBFY-UHFFFAOYSA-N
XLogP2.30
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide?
The IUPAC name of N-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide (CID 163215784) is N-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide.
What is the SMILES notation for N-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide?
The canonical SMILES for N-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide is Cc1cc(N2CCN(C)CC2)ccc1CNC(=O)c1nc2c(s1)C(=O)c1ccncc1C2=O.
What is the InChIKey of N-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide?
The InChIKey is XJLQIJVGMFMBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-14-11-16(29-9-7-28(2)8-10-29)4-3-15(14)12-26-23(32)24-27-19-20(30)18-13-25-6-5-17(18)21(31)22(19)33-24/h3-6,11,13H,7-10,12H2,1-2H3,(H,26,32).
What are the key properties of N-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide?
N-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide has a molecular weight of 461.55 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide is sourced from PubChem (CID 163215784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).