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

C22H24N6O2S — CID 17473784

IUPACN-[2,5-dimethyl-3-[2-(propylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCCCNc1nc(-c2cc(C)n(NC(=O)c3nn(C)c(=O)c4ccccc34)c2C)cs1
InChIInChI=1S/C22H24N6O2S/c1-5-10-23-22-24-18(12-31-22)17-11-13(2)28(14(17)3)26-20(29)19-15-8-6-7-9-16(15)21(30)27(4)25-19/h6-9,11-12H,5,10H2,1-4H3,(H,23,24)(H,26,29)
InChIKeyNSDJXVYQCUPETO-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.68
Rot. Bonds6

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

N-[2,5-dimethyl-3-[2-(propylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 17473784) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is N-[2,5-dimethyl-3-[2-(propylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2,5-dimethyl-3-[2-(propylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID17473784
Molecular FormulaC22H24N6O2S
Molecular Weight436.54 g/mol
Exact Mass436.17
IUPAC NameN-[2,5-dimethyl-3-[2-(propylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCCCNc1nc(-c2cc(C)n(NC(=O)c3nn(C)c(=O)c4ccccc34)c2C)cs1
InChIInChI=1S/C22H24N6O2S/c1-5-10-23-22-24-18(12-31-22)17-11-13(2)28(14(17)3)26-20(29)19-15-8-6-7-9-16(15)21(30)27(4)25-19/h6-9,11-12H,5,10H2,1-4H3,(H,23,24)(H,26,29)
InChIKeyNSDJXVYQCUPETO-UHFFFAOYSA-N
XLogP3.68
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2,5-dimethyl-3-[2-(propylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[2,5-dimethyl-3-[2-(propylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide (CID 17473784) is N-[2,5-dimethyl-3-[2-(propylamino)-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-(propylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[2,5-dimethyl-3-[2-(propylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide is CCCNc1nc(-c2cc(C)n(NC(=O)c3nn(C)c(=O)c4ccccc34)c2C)cs1.
What is the InChIKey of N-[2,5-dimethyl-3-[2-(propylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is NSDJXVYQCUPETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S/c1-5-10-23-22-24-18(12-31-22)17-11-13(2)28(14(17)3)26-20(29)19-15-8-6-7-9-16(15)21(30)27(4)25-19/h6-9,11-12H,5,10H2,1-4H3,(H,23,24)(H,26,29).
What are the key properties of N-[2,5-dimethyl-3-[2-(propylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide?
N-[2,5-dimethyl-3-[2-(propylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 436.54 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-dimethyl-3-[2-(propylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 17473784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).