2-(2-methylpropyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]phthalazin-1-one

C22H27N5O2S — CID 55500807

IUPAC2-(2-methylpropyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]phthalazin-1-one
SMILESCc1nc(CN2CCN(C(=O)c3nn(CC(C)C)c(=O)c4ccccc34)CC2)cs1
InChIInChI=1S/C22H27N5O2S/c1-15(2)12-27-21(28)19-7-5-4-6-18(19)20(24-27)22(29)26-10-8-25(9-11-26)13-17-14-30-16(3)23-17/h4-7,14-15H,8-13H2,1-3H3
InChIKeyRULVXJAYYLNWRO-UHFFFAOYSA-N
MW425.56 g/mol
LogP2.78
Rot. Bonds5

About 2-(2-methylpropyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]phthalazin-1-one

2-(2-methylpropyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]phthalazin-1-one (PubChem CID 55500807) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 2-(2-methylpropyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]phthalazin-1-one.

Molecular Properties

Compound Name2-(2-methylpropyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]phthalazin-1-one
PubChem CID55500807
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name2-(2-methylpropyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]phthalazin-1-one
SMILESCc1nc(CN2CCN(C(=O)c3nn(CC(C)C)c(=O)c4ccccc34)CC2)cs1
InChIInChI=1S/C22H27N5O2S/c1-15(2)12-27-21(28)19-7-5-4-6-18(19)20(24-27)22(29)26-10-8-25(9-11-26)13-17-14-30-16(3)23-17/h4-7,14-15H,8-13H2,1-3H3
InChIKeyRULVXJAYYLNWRO-UHFFFAOYSA-N
XLogP2.78
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]phthalazin-1-one?
The IUPAC name of 2-(2-methylpropyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]phthalazin-1-one (CID 55500807) is 2-(2-methylpropyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]phthalazin-1-one.
What is the SMILES notation for 2-(2-methylpropyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]phthalazin-1-one?
The canonical SMILES for 2-(2-methylpropyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]phthalazin-1-one is Cc1nc(CN2CCN(C(=O)c3nn(CC(C)C)c(=O)c4ccccc34)CC2)cs1.
What is the InChIKey of 2-(2-methylpropyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]phthalazin-1-one?
The InChIKey is RULVXJAYYLNWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-15(2)12-27-21(28)19-7-5-4-6-18(19)20(24-27)22(29)26-10-8-25(9-11-26)13-17-14-30-16(3)23-17/h4-7,14-15H,8-13H2,1-3H3.
What are the key properties of 2-(2-methylpropyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]phthalazin-1-one?
2-(2-methylpropyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]phthalazin-1-one has a molecular weight of 425.56 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]phthalazin-1-one is sourced from PubChem (CID 55500807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).