N-[2,5-dimethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide

C24H22N6O2S2 — CID 55630072

IUPACN-[2,5-dimethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCc1nc(Cc2nc(-c3cc(C)n(NC(=O)c4nn(C)c(=O)c5ccccc45)c3C)cs2)cs1
InChIInChI=1S/C24H22N6O2S2/c1-13-9-19(20-12-34-21(26-20)10-16-11-33-15(3)25-16)14(2)30(13)28-23(31)22-17-7-5-6-8-18(17)24(32)29(4)27-22/h5-9,11-12H,10H2,1-4H3,(H,28,31)
InChIKeyWZPIRYVBONAULU-UHFFFAOYSA-N
MW490.61 g/mol
LogP4.21
Rot. Bonds5

About N-[2,5-dimethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide

N-[2,5-dimethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 55630072) has the molecular formula C24H22N6O2S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is N-[2,5-dimethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2,5-dimethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID55630072
Molecular FormulaC24H22N6O2S2
Molecular Weight490.61 g/mol
Exact Mass490.12
IUPAC NameN-[2,5-dimethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCc1nc(Cc2nc(-c3cc(C)n(NC(=O)c4nn(C)c(=O)c5ccccc45)c3C)cs2)cs1
InChIInChI=1S/C24H22N6O2S2/c1-13-9-19(20-12-34-21(26-20)10-16-11-33-15(3)25-16)14(2)30(13)28-23(31)22-17-7-5-6-8-18(17)24(32)29(4)27-22/h5-9,11-12H,10H2,1-4H3,(H,28,31)
InChIKeyWZPIRYVBONAULU-UHFFFAOYSA-N
XLogP4.21
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2,5-dimethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2,5-dimethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[2,5-dimethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide (CID 55630072) is N-[2,5-dimethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[2,5-dimethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[2,5-dimethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide is Cc1nc(Cc2nc(-c3cc(C)n(NC(=O)c4nn(C)c(=O)c5ccccc45)c3C)cs2)cs1.
What is the InChIKey of N-[2,5-dimethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is WZPIRYVBONAULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2S2/c1-13-9-19(20-12-34-21(26-20)10-16-11-33-15(3)25-16)14(2)30(13)28-23(31)22-17-7-5-6-8-18(17)24(32)29(4)27-22/h5-9,11-12H,10H2,1-4H3,(H,28,31).
What are the key properties of N-[2,5-dimethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide?
N-[2,5-dimethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 490.61 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-dimethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 55630072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).