N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[4-(cyclopropylsulfinylamino)cyclohexyl]acetamide

C30H35N5O3S — CID 141491094

IUPACN-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[4-(cyclopropylsulfinylamino)cyclohexyl]acetamide
SMILESNC1(c2ccc(-c3nnc(NC(=O)CC4CCC(NS(=O)C5CC5)CC4)cc3-c3ccccc3)cc2)COC1
InChIInChI=1S/C30H35N5O3S/c31-30(18-38-19-30)23-10-8-22(9-11-23)29-26(21-4-2-1-3-5-21)17-27(33-34-29)32-28(36)16-20-6-12-24(13-7-20)35-39(37)25-14-15-25/h1-5,8-11,17,20,24-25,35H,6-7,12-16,18-19,31H2,(H,32,33,36)
InChIKeyFQMIYRFYVCQSIA-UHFFFAOYSA-N
MW545.71 g/mol
LogP4.30
Rot. Bonds9

About N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[4-(cyclopropylsulfinylamino)cyclohexyl]acetamide

N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[4-(cyclopropylsulfinylamino)cyclohexyl]acetamide (PubChem CID 141491094) has the molecular formula C30H35N5O3S and a molecular weight of 545.71 g/mol. Its IUPAC name is N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[4-(cyclopropylsulfinylamino)cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[4-(cyclopropylsulfinylamino)cyclohexyl]acetamide
PubChem CID141491094
Molecular FormulaC30H35N5O3S
Molecular Weight545.71 g/mol
Exact Mass545.25
IUPAC NameN-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[4-(cyclopropylsulfinylamino)cyclohexyl]acetamide
SMILESNC1(c2ccc(-c3nnc(NC(=O)CC4CCC(NS(=O)C5CC5)CC4)cc3-c3ccccc3)cc2)COC1
InChIInChI=1S/C30H35N5O3S/c31-30(18-38-19-30)23-10-8-22(9-11-23)29-26(21-4-2-1-3-5-21)17-27(33-34-29)32-28(36)16-20-6-12-24(13-7-20)35-39(37)25-14-15-25/h1-5,8-11,17,20,24-25,35H,6-7,12-16,18-19,31H2,(H,32,33,36)
InChIKeyFQMIYRFYVCQSIA-UHFFFAOYSA-N
XLogP4.30
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.71
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[4-(cyclopropylsulfinylamino)cyclohexyl]acetamide?
The IUPAC name of N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[4-(cyclopropylsulfinylamino)cyclohexyl]acetamide (CID 141491094) is N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[4-(cyclopropylsulfinylamino)cyclohexyl]acetamide.
What is the SMILES notation for N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[4-(cyclopropylsulfinylamino)cyclohexyl]acetamide?
The canonical SMILES for N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[4-(cyclopropylsulfinylamino)cyclohexyl]acetamide is NC1(c2ccc(-c3nnc(NC(=O)CC4CCC(NS(=O)C5CC5)CC4)cc3-c3ccccc3)cc2)COC1.
What is the InChIKey of N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[4-(cyclopropylsulfinylamino)cyclohexyl]acetamide?
The InChIKey is FQMIYRFYVCQSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3S/c31-30(18-38-19-30)23-10-8-22(9-11-23)29-26(21-4-2-1-3-5-21)17-27(33-34-29)32-28(36)16-20-6-12-24(13-7-20)35-39(37)25-14-15-25/h1-5,8-11,17,20,24-25,35H,6-7,12-16,18-19,31H2,(H,32,33,36).
What are the key properties of N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[4-(cyclopropylsulfinylamino)cyclohexyl]acetamide?
N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[4-(cyclopropylsulfinylamino)cyclohexyl]acetamide has a molecular weight of 545.71 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[4-(cyclopropylsulfinylamino)cyclohexyl]acetamide is sourced from PubChem (CID 141491094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).