ethyl 5-[[[4-[1-(3-chlorophenyl)-5-[[1-(fluoromethyl)cyclopropyl]methoxy]-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylamino]methyl]-2,3-dihydro-1,3-benzoxazole-2-carboxylate

C30H34ClFN6O7S — CID 91261225

IUPACethyl 5-[[[4-[1-(3-chlorophenyl)-5-[[1-(fluoromethyl)cyclopropyl]methoxy]-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylamino]methyl]-2,3-dihydro-1,3-benzoxazole-2-carboxylate
SMILESCCOC(=O)C1Nc2cc(CNS(=O)(=O)N3CCN(c4cnn(-c5cccc(Cl)c5)c(=O)c4OCC4(CF)CC4)CC3)ccc2O1
InChIInChI=1S/C30H34ClFN6O7S/c1-2-43-29(40)27-35-23-14-20(6-7-25(23)45-27)16-34-46(41,42)37-12-10-36(11-13-37)24-17-33-38(22-5-3-4-21(31)15-22)28(39)26(24)44-19-30(18-32)8-9-30/h3-7,14-15,17,27,34-35H,2,8-13,16,18-19H2,1H3
InChIKeySXXWADWFMBWCOD-UHFFFAOYSA-N
MW677.16 g/mol
LogP2.86
Rot. Bonds12

About ethyl 5-[[[4-[1-(3-chlorophenyl)-5-[[1-(fluoromethyl)cyclopropyl]methoxy]-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylamino]methyl]-2,3-dihydro-1,3-benzoxazole-2-carboxylate

ethyl 5-[[[4-[1-(3-chlorophenyl)-5-[[1-(fluoromethyl)cyclopropyl]methoxy]-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylamino]methyl]-2,3-dihydro-1,3-benzoxazole-2-carboxylate (PubChem CID 91261225) has the molecular formula C30H34ClFN6O7S and a molecular weight of 677.16 g/mol. Its IUPAC name is ethyl 5-[[[4-[1-(3-chlorophenyl)-5-[[1-(fluoromethyl)cyclopropyl]methoxy]-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylamino]methyl]-2,3-dihydro-1,3-benzoxazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[[4-[1-(3-chlorophenyl)-5-[[1-(fluoromethyl)cyclopropyl]methoxy]-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylamino]methyl]-2,3-dihydro-1,3-benzoxazole-2-carboxylate
PubChem CID91261225
Molecular FormulaC30H34ClFN6O7S
Molecular Weight677.16 g/mol
Exact Mass676.19
IUPAC Nameethyl 5-[[[4-[1-(3-chlorophenyl)-5-[[1-(fluoromethyl)cyclopropyl]methoxy]-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylamino]methyl]-2,3-dihydro-1,3-benzoxazole-2-carboxylate
SMILESCCOC(=O)C1Nc2cc(CNS(=O)(=O)N3CCN(c4cnn(-c5cccc(Cl)c5)c(=O)c4OCC4(CF)CC4)CC3)ccc2O1
InChIInChI=1S/C30H34ClFN6O7S/c1-2-43-29(40)27-35-23-14-20(6-7-25(23)45-27)16-34-46(41,42)37-12-10-36(11-13-37)24-17-33-38(22-5-3-4-21(31)15-22)28(39)26(24)44-19-30(18-32)8-9-30/h3-7,14-15,17,27,34-35H,2,8-13,16,18-19H2,1H3
InChIKeySXXWADWFMBWCOD-UHFFFAOYSA-N
XLogP2.86
TPSA144.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.16
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 5-[[[4-[1-(3-chlorophenyl)-5-[[1-(fluoromethyl)cyclopropyl]methoxy]-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylamino]methyl]-2,3-dihydro-1,3-benzoxazole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(Z)-3-[4-[(3-amino-4-methoxyphenyl)methylsulfamoyl]piperazin-1-yl]-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide
CID 70681913
5-[[4-[1-(3,5-difluorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylmethyl]-3H-1,3-benzoxazol-2-one
CID 57769367
4-[1-(3-chlorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]-N-[(4-methoxy-3-nitrophenyl)methyl]piperazine-1-sulfonamide
CID 57767513
N-[(4-amino-3-methoxyphenyl)methyl]-4-[1-(3-chlorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide
CID 57767718
5-[4-[(3-Amino-4-methoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 57769086
5-[4-[[3-Amino-4-(2-hydroxyethoxy)phenyl]methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 57769953
N-[(3-amino-4-methoxyphenyl)methyl]-4-[1-(3-chlorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide
CID 57770100
5-[4-[[3-Amino-4-(2-methoxyethoxy)phenyl]methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 57770119
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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[[4-[1-(3-chlorophenyl)-5-[[1-(fluoromethyl)cyclopropyl]methoxy]-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylamino]methyl]-2,3-dihydro-1,3-benzoxazole-2-carboxylate?
The IUPAC name of ethyl 5-[[[4-[1-(3-chlorophenyl)-5-[[1-(fluoromethyl)cyclopropyl]methoxy]-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylamino]methyl]-2,3-dihydro-1,3-benzoxazole-2-carboxylate (CID 91261225) is ethyl 5-[[[4-[1-(3-chlorophenyl)-5-[[1-(fluoromethyl)cyclopropyl]methoxy]-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylamino]methyl]-2,3-dihydro-1,3-benzoxazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[[[4-[1-(3-chlorophenyl)-5-[[1-(fluoromethyl)cyclopropyl]methoxy]-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylamino]methyl]-2,3-dihydro-1,3-benzoxazole-2-carboxylate?
The canonical SMILES for ethyl 5-[[[4-[1-(3-chlorophenyl)-5-[[1-(fluoromethyl)cyclopropyl]methoxy]-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylamino]methyl]-2,3-dihydro-1,3-benzoxazole-2-carboxylate is CCOC(=O)C1Nc2cc(CNS(=O)(=O)N3CCN(c4cnn(-c5cccc(Cl)c5)c(=O)c4OCC4(CF)CC4)CC3)ccc2O1.
What is the InChIKey of ethyl 5-[[[4-[1-(3-chlorophenyl)-5-[[1-(fluoromethyl)cyclopropyl]methoxy]-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylamino]methyl]-2,3-dihydro-1,3-benzoxazole-2-carboxylate?
The InChIKey is SXXWADWFMBWCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN6O7S/c1-2-43-29(40)27-35-23-14-20(6-7-25(23)45-27)16-34-46(41,42)37-12-10-36(11-13-37)24-17-33-38(22-5-3-4-21(31)15-22)28(39)26(24)44-19-30(18-32)8-9-30/h3-7,14-15,17,27,34-35H,2,8-13,16,18-19H2,1H3.
What are the key properties of ethyl 5-[[[4-[1-(3-chlorophenyl)-5-[[1-(fluoromethyl)cyclopropyl]methoxy]-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylamino]methyl]-2,3-dihydro-1,3-benzoxazole-2-carboxylate?
ethyl 5-[[[4-[1-(3-chlorophenyl)-5-[[1-(fluoromethyl)cyclopropyl]methoxy]-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylamino]methyl]-2,3-dihydro-1,3-benzoxazole-2-carboxylate has a molecular weight of 677.16 g/mol, XLogP of 2.86, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[[4-[1-(3-chlorophenyl)-5-[[1-(fluoromethyl)cyclopropyl]methoxy]-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylamino]methyl]-2,3-dihydro-1,3-benzoxazole-2-carboxylate is sourced from PubChem (CID 91261225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).