4-[(1-methylcyclopropyl)methoxy]-5-[4-[(2-pent-1-en-2-yl-2,3-dihydro-1,3-benzoxazol-5-yl)methylamino]sulfanylpiperazin-1-yl]-2-phenylpyridazin-3-one

C32H40N6O3S — CID 118351133

IUPAC4-[(1-methylcyclopropyl)methoxy]-5-[4-[(2-pent-1-en-2-yl-2,3-dihydro-1,3-benzoxazol-5-yl)methylamino]sulfanylpiperazin-1-yl]-2-phenylpyridazin-3-one
SMILESC=C(CCC)C1Nc2cc(CNSN3CCN(c4cnn(-c5ccccc5)c(=O)c4OCC4(C)CC4)CC3)ccc2O1
InChIInChI=1S/C32H40N6O3S/c1-4-8-23(2)30-35-26-19-24(11-12-28(26)41-30)20-34-42-37-17-15-36(16-18-37)27-21-33-38(25-9-6-5-7-10-25)31(39)29(27)40-22-32(3)13-14-32/h5-7,9-12,19,21,30,34-35H,2,4,8,13-18,20,22H2,1,3H3
InChIKeyJBIMCIMVXFSRII-UHFFFAOYSA-N
MW588.78 g/mol
LogP5.37
Rot. Bonds12

About 4-[(1-methylcyclopropyl)methoxy]-5-[4-[(2-pent-1-en-2-yl-2,3-dihydro-1,3-benzoxazol-5-yl)methylamino]sulfanylpiperazin-1-yl]-2-phenylpyridazin-3-one

4-[(1-methylcyclopropyl)methoxy]-5-[4-[(2-pent-1-en-2-yl-2,3-dihydro-1,3-benzoxazol-5-yl)methylamino]sulfanylpiperazin-1-yl]-2-phenylpyridazin-3-one (PubChem CID 118351133) has the molecular formula C32H40N6O3S and a molecular weight of 588.78 g/mol. Its IUPAC name is 4-[(1-methylcyclopropyl)methoxy]-5-[4-[(2-pent-1-en-2-yl-2,3-dihydro-1,3-benzoxazol-5-yl)methylamino]sulfanylpiperazin-1-yl]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-[(1-methylcyclopropyl)methoxy]-5-[4-[(2-pent-1-en-2-yl-2,3-dihydro-1,3-benzoxazol-5-yl)methylamino]sulfanylpiperazin-1-yl]-2-phenylpyridazin-3-one
PubChem CID118351133
Molecular FormulaC32H40N6O3S
Molecular Weight588.78 g/mol
Exact Mass588.29
IUPAC Name4-[(1-methylcyclopropyl)methoxy]-5-[4-[(2-pent-1-en-2-yl-2,3-dihydro-1,3-benzoxazol-5-yl)methylamino]sulfanylpiperazin-1-yl]-2-phenylpyridazin-3-one
SMILESC=C(CCC)C1Nc2cc(CNSN3CCN(c4cnn(-c5ccccc5)c(=O)c4OCC4(C)CC4)CC3)ccc2O1
InChIInChI=1S/C32H40N6O3S/c1-4-8-23(2)30-35-26-19-24(11-12-28(26)41-30)20-34-42-37-17-15-36(16-18-37)27-21-33-38(25-9-6-5-7-10-25)31(39)29(27)40-22-32(3)13-14-32/h5-7,9-12,19,21,30,34-35H,2,4,8,13-18,20,22H2,1,3H3
InChIKeyJBIMCIMVXFSRII-UHFFFAOYSA-N
XLogP5.37
TPSA83.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.78
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylcyclopropyl)methoxy]-5-[4-[(2-pent-1-en-2-yl-2,3-dihydro-1,3-benzoxazol-5-yl)methylamino]sulfanylpiperazin-1-yl]-2-phenylpyridazin-3-one?
The IUPAC name of 4-[(1-methylcyclopropyl)methoxy]-5-[4-[(2-pent-1-en-2-yl-2,3-dihydro-1,3-benzoxazol-5-yl)methylamino]sulfanylpiperazin-1-yl]-2-phenylpyridazin-3-one (CID 118351133) is 4-[(1-methylcyclopropyl)methoxy]-5-[4-[(2-pent-1-en-2-yl-2,3-dihydro-1,3-benzoxazol-5-yl)methylamino]sulfanylpiperazin-1-yl]-2-phenylpyridazin-3-one.
What is the SMILES notation for 4-[(1-methylcyclopropyl)methoxy]-5-[4-[(2-pent-1-en-2-yl-2,3-dihydro-1,3-benzoxazol-5-yl)methylamino]sulfanylpiperazin-1-yl]-2-phenylpyridazin-3-one?
The canonical SMILES for 4-[(1-methylcyclopropyl)methoxy]-5-[4-[(2-pent-1-en-2-yl-2,3-dihydro-1,3-benzoxazol-5-yl)methylamino]sulfanylpiperazin-1-yl]-2-phenylpyridazin-3-one is C=C(CCC)C1Nc2cc(CNSN3CCN(c4cnn(-c5ccccc5)c(=O)c4OCC4(C)CC4)CC3)ccc2O1.
What is the InChIKey of 4-[(1-methylcyclopropyl)methoxy]-5-[4-[(2-pent-1-en-2-yl-2,3-dihydro-1,3-benzoxazol-5-yl)methylamino]sulfanylpiperazin-1-yl]-2-phenylpyridazin-3-one?
The InChIKey is JBIMCIMVXFSRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O3S/c1-4-8-23(2)30-35-26-19-24(11-12-28(26)41-30)20-34-42-37-17-15-36(16-18-37)27-21-33-38(25-9-6-5-7-10-25)31(39)29(27)40-22-32(3)13-14-32/h5-7,9-12,19,21,30,34-35H,2,4,8,13-18,20,22H2,1,3H3.
What are the key properties of 4-[(1-methylcyclopropyl)methoxy]-5-[4-[(2-pent-1-en-2-yl-2,3-dihydro-1,3-benzoxazol-5-yl)methylamino]sulfanylpiperazin-1-yl]-2-phenylpyridazin-3-one?
4-[(1-methylcyclopropyl)methoxy]-5-[4-[(2-pent-1-en-2-yl-2,3-dihydro-1,3-benzoxazol-5-yl)methylamino]sulfanylpiperazin-1-yl]-2-phenylpyridazin-3-one has a molecular weight of 588.78 g/mol, XLogP of 5.37, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylcyclopropyl)methoxy]-5-[4-[(2-pent-1-en-2-yl-2,3-dihydro-1,3-benzoxazol-5-yl)methylamino]sulfanylpiperazin-1-yl]-2-phenylpyridazin-3-one is sourced from PubChem (CID 118351133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).