[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]-(1,3-thiazolidin-3-yl)methanone

C28H28N6OS — CID 25065682

IUPAC[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]-(1,3-thiazolidin-3-yl)methanone
SMILESO=C(c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1)N1CCSC1
InChIInChI=1S/C28H28N6OS/c35-28(34-16-17-36-20-34)22-10-11-26(29-19-22)32-12-14-33(15-13-32)27-24-9-5-4-8-23(24)25(30-31-27)18-21-6-2-1-3-7-21/h1-11,19H,12-18,20H2
InChIKeyXBTLZZFBFRPJGH-UHFFFAOYSA-N
MW496.64 g/mol
LogP4.09
Rot. Bonds5

About [6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]-(1,3-thiazolidin-3-yl)methanone

[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]-(1,3-thiazolidin-3-yl)methanone (PubChem CID 25065682) has the molecular formula C28H28N6OS and a molecular weight of 496.64 g/mol. Its IUPAC name is [6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]-(1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]-(1,3-thiazolidin-3-yl)methanone
PubChem CID25065682
Molecular FormulaC28H28N6OS
Molecular Weight496.64 g/mol
Exact Mass496.20
IUPAC Name[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]-(1,3-thiazolidin-3-yl)methanone
SMILESO=C(c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1)N1CCSC1
InChIInChI=1S/C28H28N6OS/c35-28(34-16-17-36-20-34)22-10-11-26(29-19-22)32-12-14-33(15-13-32)27-24-9-5-4-8-23(24)25(30-31-27)18-21-6-2-1-3-7-21/h1-11,19H,12-18,20H2
InChIKeyXBTLZZFBFRPJGH-UHFFFAOYSA-N
XLogP4.09
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-carboxamide
CID 25065065
6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-propylpyridine-3-carboxamide
CID 25065476
methyl 2-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonyl]amino]acetate
CID 25065892
1-benzyl-4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]phthalazine
CID 123615357
[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]-dimethylphosphane
CID 135268406
1-benzyl-4-[4-(5-dimethylphosphoryl-2-pyridinyl)piperazin-1-yl]phthalazine
CID 59240660
4-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]benzoic acid
CID 25066931
N-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]methyl]-3-hydroxybutanamide
CID 59240639
6-[3-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]propyl]pyridine-3-carboxamide
CID 91590248
1-benzyl-4-[4-[5-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]piperazin-1-yl]phthalazine
CID 59240598
2-[5-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyrazin-2-yl]propan-2-ol
CID 59240671
methyl 6-[(3S)-4-(4-benzylphthalazin-1-yl)-3-ethynylpiperazin-1-yl]pyridine-3-carboxylate
CID 135268219

Frequently Asked Questions

What is the IUPAC name of [6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]-(1,3-thiazolidin-3-yl)methanone?
The IUPAC name of [6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]-(1,3-thiazolidin-3-yl)methanone (CID 25065682) is [6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]-(1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for [6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]-(1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for [6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]-(1,3-thiazolidin-3-yl)methanone is O=C(c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1)N1CCSC1.
What is the InChIKey of [6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]-(1,3-thiazolidin-3-yl)methanone?
The InChIKey is XBTLZZFBFRPJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6OS/c35-28(34-16-17-36-20-34)22-10-11-26(29-19-22)32-12-14-33(15-13-32)27-24-9-5-4-8-23(24)25(30-31-27)18-21-6-2-1-3-7-21/h1-11,19H,12-18,20H2.
What are the key properties of [6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]-(1,3-thiazolidin-3-yl)methanone?
[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]-(1,3-thiazolidin-3-yl)methanone has a molecular weight of 496.64 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]-(1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 25065682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).