ethyl 4-[1-[6-(4-propan-2-ylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carbonyl]piperazine-1-carboxylate

C26H35N5O3S — CID 50768355

IUPACethyl 4-[1-[6-(4-propan-2-ylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCN(c3ccc(Sc4ccc(C(C)C)cc4)nn3)CC2)CC1
InChIInChI=1S/C26H35N5O3S/c1-4-34-26(33)31-17-15-30(16-18-31)25(32)21-11-13-29(14-12-21)23-9-10-24(28-27-23)35-22-7-5-20(6-8-22)19(2)3/h5-10,19,21H,4,11-18H2,1-3H3
InChIKeyGRAKMZCOPHJTKF-UHFFFAOYSA-N
MW497.67 g/mol
LogP4.27
Rot. Bonds6

About ethyl 4-[1-[6-(4-propan-2-ylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-[6-(4-propan-2-ylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 50768355) has the molecular formula C26H35N5O3S and a molecular weight of 497.67 g/mol. Its IUPAC name is ethyl 4-[1-[6-(4-propan-2-ylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[6-(4-propan-2-ylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carbonyl]piperazine-1-carboxylate
PubChem CID50768355
Molecular FormulaC26H35N5O3S
Molecular Weight497.67 g/mol
Exact Mass497.25
IUPAC Nameethyl 4-[1-[6-(4-propan-2-ylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCN(c3ccc(Sc4ccc(C(C)C)cc4)nn3)CC2)CC1
InChIInChI=1S/C26H35N5O3S/c1-4-34-26(33)31-17-15-30(16-18-31)25(32)21-11-13-29(14-12-21)23-9-10-24(28-27-23)35-22-7-5-20(6-8-22)19(2)3/h5-10,19,21H,4,11-18H2,1-3H3
InChIKeyGRAKMZCOPHJTKF-UHFFFAOYSA-N
XLogP4.27
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[6-(4-propan-2-ylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[6-(4-propan-2-ylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carbonyl]piperazine-1-carboxylate (CID 50768355) is ethyl 4-[1-[6-(4-propan-2-ylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[6-(4-propan-2-ylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[6-(4-propan-2-ylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCN(c3ccc(Sc4ccc(C(C)C)cc4)nn3)CC2)CC1.
What is the InChIKey of ethyl 4-[1-[6-(4-propan-2-ylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is GRAKMZCOPHJTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3S/c1-4-34-26(33)31-17-15-30(16-18-31)25(32)21-11-13-29(14-12-21)23-9-10-24(28-27-23)35-22-7-5-20(6-8-22)19(2)3/h5-10,19,21H,4,11-18H2,1-3H3.
What are the key properties of ethyl 4-[1-[6-(4-propan-2-ylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-[6-(4-propan-2-ylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 497.67 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[6-(4-propan-2-ylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 50768355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).