N-[2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]phenyl]sulfanyl-4-fluoro-5-methyl-1,2-oxazol-3-amine

C29H29FN6OS — CID 143918446

IUPACN-[2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]phenyl]sulfanyl-4-fluoro-5-methyl-1,2-oxazol-3-amine
SMILESCCCCc1nc(-c2ccc(C)nn2)cn1Cc1ccc(-c2ccccc2SNc2noc(C)c2F)cc1
InChIInChI=1S/C29H29FN6OS/c1-4-5-10-27-31-25(24-16-11-19(2)32-33-24)18-36(27)17-21-12-14-22(15-13-21)23-8-6-7-9-26(23)38-35-29-28(30)20(3)37-34-29/h6-9,11-16,18H,4-5,10,17H2,1-3H3,(H,34,35)
InChIKeyWPYNUMIBBWMWSA-UHFFFAOYSA-N
MW528.66 g/mol
LogP7.26
Rot. Bonds10

About N-[2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]phenyl]sulfanyl-4-fluoro-5-methyl-1,2-oxazol-3-amine

N-[2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]phenyl]sulfanyl-4-fluoro-5-methyl-1,2-oxazol-3-amine (PubChem CID 143918446) has the molecular formula C29H29FN6OS and a molecular weight of 528.66 g/mol. Its IUPAC name is N-[2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]phenyl]sulfanyl-4-fluoro-5-methyl-1,2-oxazol-3-amine.

Molecular Properties

Compound NameN-[2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]phenyl]sulfanyl-4-fluoro-5-methyl-1,2-oxazol-3-amine
PubChem CID143918446
Molecular FormulaC29H29FN6OS
Molecular Weight528.66 g/mol
Exact Mass528.21
IUPAC NameN-[2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]phenyl]sulfanyl-4-fluoro-5-methyl-1,2-oxazol-3-amine
SMILESCCCCc1nc(-c2ccc(C)nn2)cn1Cc1ccc(-c2ccccc2SNc2noc(C)c2F)cc1
InChIInChI=1S/C29H29FN6OS/c1-4-5-10-27-31-25(24-16-11-19(2)32-33-24)18-36(27)17-21-12-14-22(15-13-21)23-8-6-7-9-26(23)38-35-29-28(30)20(3)37-34-29/h6-9,11-16,18H,4-5,10,17H2,1-3H3,(H,34,35)
InChIKeyWPYNUMIBBWMWSA-UHFFFAOYSA-N
XLogP7.26
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4,5-Dimethyl-3-isoxazolyl)-4'-(2-pyrimidinyl)-2'-[[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl][1,1'-biphenyl]-2-sulfonamide
CID 18663189
N-(4,5-dimethyl-3-isoxazolyl)-N-[(2-methoxyethoxy)methyl]-4'-(2-pyrimidinyl)-2'-[[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl][1,1'-biphenyl]-2-sulfonamide
CID 18663201
N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]benzenesulfonamide
CID 44555133
N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-propylphenyl]benzenesulfonamide
CID 44555134
N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide
CID 44556191
2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 44556357
N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methyl-2-[4-pyrimidin-2-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide
CID 67661634
N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methyl-2-(2-pyrazol-1-yl-4-pyrimidin-2-ylphenyl)-6-(trifluoromethyl)benzenesulfonamide
CID 67663090
4-[3-[3-(4-Fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]sulfonyl-5-methyl-1,2-oxazole
CID 71287466
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]benzenesulfonamide
CID 44555132
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide
CID 44556190
2-[4-[[2-butyl-4-(3,6-dimethylpyrazin-2-yl)imidazol-1-yl]methyl]-2-propylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 44556301

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]phenyl]sulfanyl-4-fluoro-5-methyl-1,2-oxazol-3-amine?
The IUPAC name of N-[2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]phenyl]sulfanyl-4-fluoro-5-methyl-1,2-oxazol-3-amine (CID 143918446) is N-[2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]phenyl]sulfanyl-4-fluoro-5-methyl-1,2-oxazol-3-amine.
What is the SMILES notation for N-[2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]phenyl]sulfanyl-4-fluoro-5-methyl-1,2-oxazol-3-amine?
The canonical SMILES for N-[2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]phenyl]sulfanyl-4-fluoro-5-methyl-1,2-oxazol-3-amine is CCCCc1nc(-c2ccc(C)nn2)cn1Cc1ccc(-c2ccccc2SNc2noc(C)c2F)cc1.
What is the InChIKey of N-[2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]phenyl]sulfanyl-4-fluoro-5-methyl-1,2-oxazol-3-amine?
The InChIKey is WPYNUMIBBWMWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6OS/c1-4-5-10-27-31-25(24-16-11-19(2)32-33-24)18-36(27)17-21-12-14-22(15-13-21)23-8-6-7-9-26(23)38-35-29-28(30)20(3)37-34-29/h6-9,11-16,18H,4-5,10,17H2,1-3H3,(H,34,35).
What are the key properties of N-[2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]phenyl]sulfanyl-4-fluoro-5-methyl-1,2-oxazol-3-amine?
N-[2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]phenyl]sulfanyl-4-fluoro-5-methyl-1,2-oxazol-3-amine has a molecular weight of 528.66 g/mol, XLogP of 7.26, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]phenyl]sulfanyl-4-fluoro-5-methyl-1,2-oxazol-3-amine is sourced from PubChem (CID 143918446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).