N-[2,5-dimethyl-3-[2-(methylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-4-oxo-3H-phthalazine-1-carboxamide

C19H18N6O2S — CID 17485632

IUPACN-[2,5-dimethyl-3-[2-(methylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCNc1nc(-c2cc(C)n(NC(=O)c3n[nH]c(=O)c4ccccc34)c2C)cs1
InChIInChI=1S/C19H18N6O2S/c1-10-8-14(15-9-28-19(20-3)21-15)11(2)25(10)24-18(27)16-12-6-4-5-7-13(12)17(26)23-22-16/h4-9H,1-3H3,(H,20,21)(H,23,26)(H,24,27)
InChIKeyIEGPMMBPPXQWSI-UHFFFAOYSA-N
MW394.46 g/mol
LogP2.89
Rot. Bonds4

About N-[2,5-dimethyl-3-[2-(methylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-4-oxo-3H-phthalazine-1-carboxamide

N-[2,5-dimethyl-3-[2-(methylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 17485632) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is N-[2,5-dimethyl-3-[2-(methylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2,5-dimethyl-3-[2-(methylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID17485632
Molecular FormulaC19H18N6O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC NameN-[2,5-dimethyl-3-[2-(methylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCNc1nc(-c2cc(C)n(NC(=O)c3n[nH]c(=O)c4ccccc34)c2C)cs1
InChIInChI=1S/C19H18N6O2S/c1-10-8-14(15-9-28-19(20-3)21-15)11(2)25(10)24-18(27)16-12-6-4-5-7-13(12)17(26)23-22-16/h4-9H,1-3H3,(H,20,21)(H,23,26)(H,24,27)
InChIKeyIEGPMMBPPXQWSI-UHFFFAOYSA-N
XLogP2.89
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2,5-dimethyl-3-[2-(methylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[2,5-dimethyl-3-[2-(methylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-4-oxo-3H-phthalazine-1-carboxamide (CID 17485632) is N-[2,5-dimethyl-3-[2-(methylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[2,5-dimethyl-3-[2-(methylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[2,5-dimethyl-3-[2-(methylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-4-oxo-3H-phthalazine-1-carboxamide is CNc1nc(-c2cc(C)n(NC(=O)c3n[nH]c(=O)c4ccccc34)c2C)cs1.
What is the InChIKey of N-[2,5-dimethyl-3-[2-(methylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is IEGPMMBPPXQWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S/c1-10-8-14(15-9-28-19(20-3)21-15)11(2)25(10)24-18(27)16-12-6-4-5-7-13(12)17(26)23-22-16/h4-9H,1-3H3,(H,20,21)(H,23,26)(H,24,27).
What are the key properties of N-[2,5-dimethyl-3-[2-(methylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-4-oxo-3H-phthalazine-1-carboxamide?
N-[2,5-dimethyl-3-[2-(methylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 394.46 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-dimethyl-3-[2-(methylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 17485632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).